REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2q1w_1_C DATA FIRST_RESID 0 DATA SEQUENCE HMKKVFITGI CGQIGSHIAE LLLERGDKVV GIDNFATGRR EHLKDHPNLT DATA SEQUENCE FVEGSIADHA LVNQLIGDLQ PDAVVHTAAS YKDPDDWYND TLTNCVGGSN DATA SEQUENCE VVQAAKKNNV GRFVYFQTAL CYGVKPIQQP VRLDHPRNPA NSSYAISKSA DATA SEQUENCE NEDYLEYSGL DFVTFRLANV VGPRNXSGPL PIFFQRLSEG KKCFVTKARR DATA SEQUENCE DFVFVKDLAR ATVRAVDGVG HGAYHFSSGT DVAIKELYDA VVEAMALPSY DATA SEQUENCE PEPEIRELGX XXAPSILLDP SRTIQDFGKI EFTPLKETVA AAVAYFREYG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.339 175.328 0.018 0.000 0.993 0 H CA 0.000 56.057 56.048 0.016 0.000 1.023 0 H CB 0.000 29.771 29.762 0.015 0.000 1.292 1 M N 3.689 123.202 119.600 -0.145 0.000 2.487 1 M HA 0.004 4.484 4.480 0.000 0.000 0.398 1 M C -0.612 175.496 176.300 -0.320 0.000 1.685 1 M CA 0.832 56.029 55.300 -0.171 0.000 0.988 1 M CB -0.019 32.560 32.600 -0.035 0.000 2.129 1 M HN 0.534 nan 8.290 nan 0.000 0.485 2 K N 4.584 124.810 120.400 -0.290 0.000 2.098 2 K HA 0.354 4.674 4.320 0.000 0.000 0.257 2 K C -0.749 175.806 176.600 -0.074 0.000 0.999 2 K CA -0.509 55.649 56.287 -0.216 0.000 0.924 2 K CB 1.077 33.476 32.500 -0.169 0.000 1.028 2 K HN 0.542 nan 8.250 nan 0.000 0.466 3 K N 1.482 121.872 120.400 -0.018 0.000 2.265 3 K HA 0.352 4.672 4.320 0.000 0.000 0.267 3 K C -1.224 175.400 176.600 0.041 0.000 0.994 3 K CA -0.601 55.699 56.287 0.022 0.000 0.860 3 K CB 1.586 34.110 32.500 0.040 0.000 1.099 3 K HN 0.151 nan 8.250 nan 0.000 0.448 4 V N 4.167 124.111 119.914 0.049 0.000 2.531 4 V HA 0.325 4.445 4.120 0.000 0.000 0.301 4 V C -1.039 175.124 176.094 0.115 0.000 1.034 4 V CA -0.948 61.391 62.300 0.065 0.000 0.865 4 V CB 1.173 33.008 31.823 0.020 0.000 0.995 4 V HN 0.602 nan 8.190 nan 0.000 0.424 5 F N 6.202 126.140 119.950 -0.020 0.000 2.405 5 F HA 0.674 5.201 4.527 0.000 0.000 0.355 5 F C -0.182 175.603 175.800 -0.025 0.000 1.121 5 F CA -0.753 57.233 58.000 -0.023 0.000 1.112 5 F CB 0.743 39.725 39.000 -0.029 0.000 1.126 5 F HN 0.338 nan 8.300 nan 0.000 0.481 6 I N 5.805 126.034 120.570 -0.569 0.000 2.389 6 I HA 0.231 4.401 4.170 0.000 0.000 0.288 6 I C -0.147 175.617 176.117 -0.588 0.000 0.999 6 I CA -0.772 60.280 61.300 -0.413 0.000 1.129 6 I CB 1.859 39.732 38.000 -0.212 0.000 1.288 6 I HN 0.599 nan 8.210 nan 0.000 0.444 7 T N 1.427 115.773 114.554 -0.347 0.000 2.889 7 T HA 0.518 4.868 4.350 0.000 0.000 0.291 7 T C 0.935 175.577 174.700 -0.097 0.000 0.995 7 T CA 0.138 62.127 62.100 -0.185 0.000 1.092 7 T CB 1.546 70.501 68.868 0.144 0.000 0.954 7 T HN 1.074 nan 8.240 nan 0.000 0.506 8 G N 2.430 111.183 108.800 -0.078 0.000 2.225 8 G HA2 -0.229 3.731 3.960 0.000 0.000 0.264 8 G HA3 -0.229 3.731 3.960 0.000 0.000 0.264 8 G C 0.472 175.332 174.900 -0.067 0.000 1.060 8 G CA 0.201 45.268 45.100 -0.055 0.000 0.833 8 G HN 0.985 nan 8.290 nan 0.000 0.498 9 I N -0.721 119.814 120.570 -0.059 0.000 2.614 9 I HA -0.101 4.069 4.170 0.000 0.000 0.258 9 I C 2.093 178.196 176.117 -0.023 0.000 1.189 9 I CA 1.477 62.748 61.300 -0.049 0.000 1.462 9 I CB -0.020 37.970 38.000 -0.017 0.000 1.092 9 I HN 0.400 nan 8.210 nan 0.000 0.442 10 C N 1.512 120.820 119.300 0.013 0.000 2.625 10 C HA 0.331 4.791 4.460 0.000 0.000 0.285 10 C C 1.340 176.433 174.990 0.171 0.000 1.279 10 C CA -0.292 58.773 59.018 0.079 0.000 1.698 10 C CB -1.888 25.926 27.740 0.123 0.000 1.821 10 C HN 0.550 nan 8.230 nan 0.000 0.600 11 G N -0.531 108.302 108.800 0.055 0.000 2.522 11 G HA2 0.315 4.275 3.960 0.000 0.000 0.304 11 G HA3 0.315 4.275 3.960 0.000 0.000 0.304 11 G C 0.568 175.410 174.900 -0.096 0.000 1.210 11 G CA -0.125 44.999 45.100 0.040 0.000 0.960 11 G HN 0.370 nan 8.290 nan 0.000 0.497 12 Q N -0.845 118.871 119.800 -0.141 0.000 1.985 12 Q HA -0.181 4.159 4.340 0.000 0.000 0.207 12 Q C 2.403 178.334 176.000 -0.116 0.000 0.996 12 Q CA 1.921 57.609 55.803 -0.193 0.000 0.851 12 Q CB -0.223 28.408 28.738 -0.178 0.000 0.921 12 Q HN 0.637 nan 8.270 nan 0.000 0.418 13 I N -0.176 120.268 120.570 -0.211 0.000 2.202 13 I HA -0.158 4.012 4.170 0.000 0.000 0.242 13 I C 2.404 178.359 176.117 -0.270 0.000 1.091 13 I CA 1.003 62.120 61.300 -0.305 0.000 1.368 13 I CB -0.674 37.003 38.000 -0.538 0.000 1.058 13 I HN 0.403 nan 8.210 nan 0.000 0.410 14 G N 0.793 109.438 108.800 -0.259 0.000 2.418 14 G HA2 -0.271 3.689 3.960 0.000 0.000 0.217 14 G HA3 -0.271 3.689 3.960 0.000 0.000 0.217 14 G C 1.829 176.638 174.900 -0.152 0.000 1.158 14 G CA 1.116 46.095 45.100 -0.203 0.000 0.771 14 G HN 0.504 nan 8.290 nan 0.000 0.545 15 S N 0.141 115.745 115.700 -0.159 0.000 2.383 15 S HA -0.128 4.342 4.470 0.000 0.000 0.227 15 S C 2.013 176.468 174.600 -0.241 0.000 1.026 15 S CA 1.571 59.656 58.200 -0.191 0.000 0.981 15 S CB -0.676 62.388 63.200 -0.228 0.000 0.818 15 S HN 0.541 nan 8.310 nan 0.000 0.472 16 H N 1.310 120.253 119.070 -0.213 0.000 2.389 16 H HA 0.196 4.752 4.556 -0.000 0.000 0.299 16 H C 1.983 177.199 175.328 -0.185 0.000 1.081 16 H CA 1.797 57.714 56.048 -0.218 0.000 1.345 16 H CB -0.293 29.298 29.762 -0.285 0.000 1.393 16 H HN 0.361 nan 8.280 nan 0.000 0.520 17 I N 0.161 120.691 120.570 -0.067 0.000 2.226 17 I HA -0.264 3.906 4.170 0.000 0.000 0.245 17 I C 2.674 178.743 176.117 -0.080 0.000 1.100 17 I CA 0.923 62.178 61.300 -0.076 0.000 1.374 17 I CB -0.356 37.601 38.000 -0.072 0.000 1.057 17 I HN 0.310 nan 8.210 nan 0.000 0.413 18 A N 0.612 123.374 122.820 -0.097 0.000 1.883 18 A HA -0.261 4.059 4.320 0.000 0.000 0.217 18 A C 2.224 179.737 177.584 -0.118 0.000 1.186 18 A CA 1.943 53.920 52.037 -0.101 0.000 0.624 18 A CB -0.687 18.255 19.000 -0.096 0.000 0.822 18 A HN 0.457 nan 8.150 nan 0.000 0.444 19 E N -0.743 119.386 120.200 -0.119 0.000 2.058 19 E HA -0.212 4.138 4.350 0.000 0.000 0.194 19 E C 1.912 178.453 176.600 -0.098 0.000 0.997 19 E CA 1.281 57.613 56.400 -0.113 0.000 0.801 19 E CB -0.280 29.355 29.700 -0.109 0.000 0.746 19 E HN 0.407 nan 8.360 nan 0.000 0.450 20 L N 0.570 121.746 121.223 -0.079 0.000 2.012 20 L HA -0.199 4.141 4.340 0.000 0.000 0.210 20 L C 2.298 179.125 176.870 -0.071 0.000 1.073 20 L CA 1.553 56.354 54.840 -0.065 0.000 0.748 20 L CB -0.845 41.180 42.059 -0.058 0.000 0.891 20 L HN 0.182 nan 8.230 nan 0.000 0.431 21 L N -1.647 119.528 121.223 -0.080 0.000 2.046 21 L HA -0.240 4.100 4.340 0.000 0.000 0.208 21 L C 2.456 179.253 176.870 -0.122 0.000 1.077 21 L CA 1.061 55.852 54.840 -0.082 0.000 0.747 21 L CB -0.529 41.487 42.059 -0.072 0.000 0.896 21 L HN 0.234 nan 8.230 nan 0.000 0.432 22 L N -0.124 120.982 121.223 -0.196 0.000 2.109 22 L HA -0.160 4.180 4.340 0.000 0.000 0.207 22 L C 3.180 179.875 176.870 -0.291 0.000 1.086 22 L CA 1.426 56.038 54.840 -0.379 0.000 0.760 22 L CB -0.900 40.780 42.059 -0.631 0.000 0.910 22 L HN 0.349 nan 8.230 nan 0.000 0.437 23 E N 1.341 121.449 120.200 -0.153 0.000 2.204 23 E HA -0.236 4.114 4.350 0.000 0.000 0.195 23 E C 2.069 178.664 176.600 -0.008 0.000 0.990 23 E CA 1.351 57.730 56.400 -0.034 0.000 0.821 23 E CB -0.700 28.987 29.700 -0.020 0.000 0.750 23 E HN 0.692 nan 8.360 nan 0.000 0.477 24 R N -1.432 119.049 120.500 -0.031 0.000 2.334 24 R HA 0.360 4.700 4.340 0.000 0.000 0.220 24 R C 1.584 177.877 176.300 -0.011 0.000 0.917 24 R CA 0.679 56.770 56.100 -0.015 0.000 1.073 24 R CB 0.039 30.325 30.300 -0.023 0.000 1.056 24 R HN 0.545 nan 8.270 nan 0.000 0.506 25 G N 0.588 109.384 108.800 -0.007 0.000 2.179 25 G HA2 -0.204 3.756 3.960 0.000 0.000 0.220 25 G HA3 -0.204 3.756 3.960 0.000 0.000 0.220 25 G C -0.618 174.279 174.900 -0.005 0.000 0.990 25 G CA -0.003 45.107 45.100 0.018 0.000 0.646 25 G HN 0.419 nan 8.290 nan 0.000 0.517 26 D N 0.489 120.863 120.400 -0.042 0.000 2.362 26 D HA 0.364 5.004 4.640 0.000 0.000 0.242 26 D C 0.604 176.888 176.300 -0.028 0.000 1.132 26 D CA 0.188 54.158 54.000 -0.050 0.000 0.907 26 D CB 0.908 41.670 40.800 -0.064 0.000 1.195 26 D HN 0.377 nan 8.370 nan 0.000 0.429 27 K N 0.917 121.311 120.400 -0.011 0.000 2.227 27 K HA 0.357 4.677 4.320 0.000 0.000 0.280 27 K C -1.329 175.280 176.600 0.015 0.000 1.041 27 K CA -0.505 55.792 56.287 0.017 0.000 0.905 27 K CB 0.623 33.141 32.500 0.031 0.000 1.068 27 K HN 0.083 nan 8.250 nan 0.000 0.470 28 V N 5.196 125.121 119.914 0.017 0.000 2.444 28 V HA 0.305 4.425 4.120 0.000 0.000 0.294 28 V C -0.640 175.486 176.094 0.053 0.000 1.022 28 V CA -0.930 61.380 62.300 0.016 0.000 0.850 28 V CB 1.712 33.517 31.823 -0.031 0.000 0.992 28 V HN 0.523 nan 8.190 nan 0.000 0.426 29 V N 3.843 123.806 119.914 0.082 0.000 2.459 29 V HA 0.889 5.009 4.120 0.000 0.000 0.295 29 V C 0.574 176.663 176.094 -0.009 0.000 1.029 29 V CA -0.200 62.171 62.300 0.118 0.000 0.874 29 V CB 1.755 33.727 31.823 0.248 0.000 0.985 29 V HN 0.963 nan 8.190 nan 0.000 0.438 30 G N 3.502 112.279 108.800 -0.038 0.000 2.563 30 G HA2 0.790 4.750 3.960 0.000 0.000 0.302 30 G HA3 0.790 4.750 3.960 0.000 0.000 0.302 30 G C -1.592 173.182 174.900 -0.210 0.000 1.301 30 G CA -0.580 44.416 45.100 -0.173 0.000 0.965 30 G HN 0.686 nan 8.290 nan 0.000 0.480 31 I N 0.681 121.073 120.570 -0.297 0.000 2.545 31 I HA 0.604 4.774 4.170 0.000 0.000 0.292 31 I C -1.771 174.256 176.117 -0.150 0.000 1.040 31 I CA -0.800 60.340 61.300 -0.267 0.000 1.068 31 I CB 2.280 40.212 38.000 -0.113 0.000 1.251 31 I HN 0.410 nan 8.210 nan 0.000 0.424 32 D N 4.850 125.142 120.400 -0.181 0.000 2.803 32 D HA 0.172 4.812 4.640 0.000 0.000 0.218 32 D C -0.771 175.282 176.300 -0.412 0.000 1.245 32 D CA -0.282 53.587 54.000 -0.217 0.000 0.821 32 D CB 1.720 42.405 40.800 -0.191 0.000 1.626 32 D HN 0.685 nan 8.370 nan 0.000 0.487 33 N N 2.026 120.533 118.700 -0.322 0.000 2.205 33 N HA 0.026 4.766 4.740 0.000 0.000 0.201 33 N C 0.326 175.779 175.510 -0.095 0.000 1.128 33 N CA -0.084 52.850 53.050 -0.193 0.000 0.867 33 N CB -0.244 38.224 38.487 -0.033 0.000 0.996 33 N HN 0.437 nan 8.380 nan 0.000 0.503 34 F N -0.681 119.327 119.950 0.097 0.000 3.074 34 F HA -0.257 4.270 4.527 0.000 0.000 0.289 34 F C 1.596 177.416 175.800 0.033 0.000 0.863 34 F CA 0.128 58.162 58.000 0.057 0.000 1.121 34 F CB -2.111 36.917 39.000 0.047 0.000 1.169 34 F HN 0.270 nan 8.300 nan 0.000 0.570 35 A N -0.219 122.665 122.820 0.107 0.000 1.908 35 A HA -0.095 4.225 4.320 0.000 0.000 0.218 35 A C 2.104 179.708 177.584 0.033 0.000 1.181 35 A CA 2.758 54.829 52.037 0.056 0.000 0.627 35 A CB -0.451 18.555 19.000 0.009 0.000 0.818 35 A HN 0.818 nan 8.150 nan 0.000 0.445 36 T N -5.304 109.282 114.554 0.053 0.000 3.029 36 T HA 0.388 4.738 4.350 0.000 0.000 0.256 36 T C 1.022 175.804 174.700 0.136 0.000 0.914 36 T CA 0.564 62.697 62.100 0.055 0.000 0.880 36 T CB -0.530 68.331 68.868 -0.012 0.000 1.246 36 T HN 0.605 nan 8.240 nan 0.000 0.523 37 G N 1.509 110.411 108.800 0.170 0.000 2.651 37 G HA2 0.505 4.465 3.960 0.000 0.000 0.260 37 G HA3 0.505 4.465 3.960 0.000 0.000 0.260 37 G C -0.843 174.179 174.900 0.204 0.000 1.216 37 G CA -0.587 44.643 45.100 0.217 0.000 0.913 37 G HN 0.435 nan 8.290 nan 0.000 0.535 38 R N -1.352 119.130 120.500 -0.030 0.000 2.686 38 R HA 0.648 4.988 4.340 0.000 0.000 0.283 38 R C 1.462 177.662 176.300 -0.167 0.000 0.978 38 R CA -0.038 55.910 56.100 -0.254 0.000 0.897 38 R CB 0.832 30.743 30.300 -0.648 0.000 1.192 38 R HN 0.887 nan 8.270 nan 0.000 0.457 39 R N 0.997 121.352 120.500 -0.242 0.000 2.105 39 R HA -0.150 4.190 4.340 0.000 0.000 0.239 39 R C 1.762 177.986 176.300 -0.126 0.000 1.135 39 R CA 2.524 58.506 56.100 -0.197 0.000 0.967 39 R CB -0.992 29.091 30.300 -0.361 0.000 0.861 39 R HN 0.814 nan 8.270 nan 0.000 0.442 40 E N -0.248 119.888 120.200 -0.106 0.000 2.265 40 E HA -0.109 4.241 4.350 0.000 0.000 0.196 40 E C 1.681 178.343 176.600 0.103 0.000 0.996 40 E CA 1.224 57.640 56.400 0.028 0.000 0.832 40 E CB -0.306 29.499 29.700 0.176 0.000 0.756 40 E HN 0.877 nan 8.360 nan 0.000 0.491 41 H N -0.988 118.068 119.070 -0.023 0.000 2.489 41 H HA -0.003 4.553 4.556 -0.000 0.000 0.293 41 H C 0.123 175.384 175.328 -0.112 0.000 1.066 41 H CA -0.090 55.905 56.048 -0.089 0.000 1.305 41 H CB 0.303 30.005 29.762 -0.100 0.000 1.386 41 H HN 0.012 nan 8.280 nan 0.000 0.551 42 L N 1.699 122.935 121.223 0.021 0.000 2.337 42 L HA 0.307 4.647 4.340 0.000 0.000 0.269 42 L C -0.154 176.695 176.870 -0.036 0.000 1.018 42 L CA -0.415 54.398 54.840 -0.044 0.000 0.876 42 L CB 0.260 42.259 42.059 -0.100 0.000 1.236 42 L HN -0.087 nan 8.230 nan 0.000 0.436 43 K N 2.950 123.344 120.400 -0.010 0.000 2.270 43 K HA 0.264 4.584 4.320 0.000 0.000 0.276 43 K C 0.003 176.625 176.600 0.036 0.000 1.023 43 K CA -0.359 55.936 56.287 0.014 0.000 0.955 43 K CB 0.085 32.601 32.500 0.027 0.000 0.975 43 K HN 0.686 nan 8.250 nan 0.000 0.471 44 D N 0.910 121.333 120.400 0.039 0.000 2.515 44 D HA 0.108 4.748 4.640 0.000 0.000 0.232 44 D C -0.271 176.102 176.300 0.123 0.000 1.157 44 D CA 1.311 55.351 54.000 0.067 0.000 0.871 44 D CB 0.267 41.092 40.800 0.040 0.000 1.200 44 D HN 0.755 nan 8.370 nan 0.000 0.466 45 H N 0.175 119.255 119.070 0.017 0.000 3.085 45 H HA 0.176 4.732 4.556 0.000 0.000 0.356 45 H C -2.083 173.258 175.328 0.023 0.000 1.178 45 H CA -1.080 54.977 56.048 0.015 0.000 1.214 45 H CB 1.954 31.722 29.762 0.010 0.000 1.881 45 H HN 0.049 nan 8.280 nan 0.000 0.538 46 P HA -0.117 nan 4.420 nan 0.000 0.219 46 P C 0.206 177.582 177.300 0.125 0.000 1.146 46 P CA 1.003 64.091 63.100 -0.019 0.000 0.808 46 P CB 0.417 32.049 31.700 -0.113 0.000 0.779 47 N N -0.427 118.481 118.700 0.347 0.000 2.268 47 N HA 0.094 4.834 4.740 0.000 0.000 0.204 47 N C 0.117 175.725 175.510 0.163 0.000 1.124 47 N CA -0.106 53.090 53.050 0.243 0.000 0.838 47 N CB 0.159 38.788 38.487 0.236 0.000 0.994 47 N HN 0.191 nan 8.380 nan 0.000 0.489 48 L N 0.849 122.180 121.223 0.179 0.000 2.296 48 L HA 0.426 4.766 4.340 0.000 0.000 0.286 48 L C -0.494 176.453 176.870 0.129 0.000 1.023 48 L CA -0.111 54.802 54.840 0.122 0.000 0.812 48 L CB 1.530 43.662 42.059 0.121 0.000 1.223 48 L HN -0.181 nan 8.230 nan 0.000 0.421 49 T N 5.870 120.497 114.554 0.121 0.000 2.770 49 T HA 0.405 4.755 4.350 0.000 0.000 0.283 49 T C -0.958 173.839 174.700 0.162 0.000 0.988 49 T CA -0.021 62.155 62.100 0.127 0.000 0.957 49 T CB 0.416 69.338 68.868 0.090 0.000 0.930 49 T HN 0.379 nan 8.240 nan 0.000 0.443 50 F N 4.488 124.466 119.950 0.047 0.000 2.427 50 F HA 0.665 5.192 4.527 0.000 0.000 0.346 50 F C -0.933 174.897 175.800 0.049 0.000 1.120 50 F CA -1.021 57.003 58.000 0.039 0.000 1.033 50 F CB 0.981 40.012 39.000 0.052 0.000 1.126 50 F HN 0.264 nan 8.300 nan 0.000 0.462 51 V N 5.939 125.244 119.914 -1.015 0.000 2.409 51 V HA 0.253 4.373 4.120 0.000 0.000 0.291 51 V C -0.278 175.159 176.094 -1.094 0.000 1.020 51 V CA -0.988 60.853 62.300 -0.765 0.000 0.848 51 V CB 1.399 33.042 31.823 -0.301 0.000 0.990 51 V HN 0.766 nan 8.190 nan 0.000 0.430 52 E N 3.209 123.013 120.200 -0.659 0.000 2.257 52 E HA 0.564 4.914 4.350 0.000 0.000 0.278 52 E C 0.257 176.760 176.600 -0.162 0.000 1.049 52 E CA 0.350 56.587 56.400 -0.271 0.000 0.876 52 E CB 0.878 30.705 29.700 0.211 0.000 1.035 52 E HN 0.970 nan 8.360 nan 0.000 0.419 53 G N 2.070 110.777 108.800 -0.155 0.000 2.320 53 G HA2 0.187 4.147 3.960 0.000 0.000 0.296 53 G HA3 0.187 4.147 3.960 0.000 0.000 0.296 53 G C -1.465 173.403 174.900 -0.052 0.000 1.306 53 G CA -0.509 44.551 45.100 -0.068 0.000 0.836 53 G HN 0.411 nan 8.290 nan 0.000 0.517 54 S N -0.880 114.815 115.700 -0.008 0.000 2.475 54 S HA 0.472 4.942 4.470 0.000 0.000 0.298 54 S C 1.755 176.372 174.600 0.029 0.000 1.119 54 S CA -0.210 57.998 58.200 0.013 0.000 1.085 54 S CB 0.835 64.053 63.200 0.031 0.000 1.028 54 S HN 1.195 nan 8.310 nan 0.000 0.489 55 I N 2.664 123.264 120.570 0.050 0.000 2.700 55 I HA 0.102 4.272 4.170 0.000 0.000 0.261 55 I C 1.877 178.020 176.117 0.044 0.000 1.219 55 I CA 1.287 62.628 61.300 0.068 0.000 1.463 55 I CB -0.471 37.599 38.000 0.117 0.000 1.092 55 I HN 0.574 nan 8.210 nan 0.000 0.452 56 A N 0.637 123.480 122.820 0.039 0.000 2.121 56 A HA -0.155 4.165 4.320 0.000 0.000 0.218 56 A C 1.247 178.857 177.584 0.042 0.000 1.154 56 A CA 0.908 52.961 52.037 0.028 0.000 0.679 56 A CB -0.563 18.445 19.000 0.013 0.000 0.795 56 A HN 0.517 nan 8.150 nan 0.000 0.458 57 D N -0.376 120.049 120.400 0.041 0.000 2.416 57 D HA -0.024 4.616 4.640 0.000 0.000 0.240 57 D C 1.131 177.464 176.300 0.054 0.000 1.250 57 D CA -0.047 53.981 54.000 0.048 0.000 0.967 57 D CB -0.282 40.536 40.800 0.030 0.000 1.059 57 D HN 0.474 nan 8.370 nan 0.000 0.512 58 H N 3.787 122.844 119.070 -0.021 0.000 2.319 58 H HA -0.223 4.333 4.556 0.000 0.000 0.297 58 H C 1.370 176.676 175.328 -0.036 0.000 1.097 58 H CA 2.057 58.084 56.048 -0.034 0.000 1.285 58 H CB 0.334 30.074 29.762 -0.037 0.000 1.368 58 H HN 0.508 nan 8.280 nan 0.000 0.495 59 A N 1.778 124.659 122.820 0.103 0.000 1.902 59 A HA -0.097 4.223 4.320 0.000 0.000 0.217 59 A C 2.872 180.429 177.584 -0.045 0.000 1.181 59 A CA 1.153 53.210 52.037 0.033 0.000 0.623 59 A CB -0.977 18.059 19.000 0.061 0.000 0.818 59 A HN 0.488 nan 8.150 nan 0.000 0.443 60 L N -0.101 121.104 121.223 -0.030 0.000 1.989 60 L HA -0.187 4.153 4.340 0.000 0.000 0.211 60 L C 2.532 179.350 176.870 -0.087 0.000 1.071 60 L CA 1.950 56.764 54.840 -0.044 0.000 0.749 60 L CB -0.387 41.661 42.059 -0.017 0.000 0.890 60 L HN 0.287 nan 8.230 nan 0.000 0.431 61 V N 0.251 120.103 119.914 -0.103 0.000 2.295 61 V HA -0.320 3.800 4.120 0.000 0.000 0.246 61 V C 2.274 178.205 176.094 -0.272 0.000 1.049 61 V CA 2.102 64.308 62.300 -0.157 0.000 1.024 61 V CB -0.804 30.947 31.823 -0.119 0.000 0.648 61 V HN 0.531 nan 8.190 nan 0.000 0.447 62 N N -0.197 118.334 118.700 -0.282 0.000 2.166 62 N HA -0.236 4.504 4.740 0.000 0.000 0.186 62 N C 1.960 177.352 175.510 -0.197 0.000 1.019 62 N CA 1.681 54.572 53.050 -0.265 0.000 0.856 62 N CB -0.088 38.222 38.487 -0.295 0.000 0.993 62 N HN 0.536 nan 8.380 nan 0.000 0.426 63 Q N 1.312 121.019 119.800 -0.156 0.000 2.016 63 Q HA 0.017 4.357 4.340 0.000 0.000 0.200 63 Q C 2.178 178.091 176.000 -0.145 0.000 0.978 63 Q CA 1.077 56.810 55.803 -0.116 0.000 0.833 63 Q CB -0.257 28.436 28.738 -0.076 0.000 0.895 63 Q HN 0.307 nan 8.270 nan 0.000 0.427 64 L N -0.270 120.839 121.223 -0.190 0.000 2.012 64 L HA -0.187 4.153 4.340 0.000 0.000 0.210 64 L C 2.395 179.045 176.870 -0.366 0.000 1.073 64 L CA 1.252 55.947 54.840 -0.241 0.000 0.748 64 L CB -0.475 41.442 42.059 -0.236 0.000 0.891 64 L HN 0.299 nan 8.230 nan 0.000 0.431 65 I N -0.492 119.776 120.570 -0.503 0.000 2.286 65 I HA -0.152 4.018 4.170 0.000 0.000 0.245 65 I C 2.651 178.636 176.117 -0.219 0.000 1.104 65 I CA 1.210 62.248 61.300 -0.436 0.000 1.397 65 I CB -0.833 36.897 38.000 -0.450 0.000 1.072 65 I HN 0.258 nan 8.210 nan 0.000 0.417 66 G N 0.765 109.457 108.800 -0.180 0.000 2.446 66 G HA2 -0.262 3.698 3.960 0.000 0.000 0.217 66 G HA3 -0.262 3.698 3.960 0.000 0.000 0.217 66 G C 1.241 176.092 174.900 -0.082 0.000 1.168 66 G CA 1.117 46.150 45.100 -0.111 0.000 0.771 66 G HN 0.274 nan 8.290 nan 0.000 0.551 67 D N 0.014 120.364 120.400 -0.084 0.000 2.097 67 D HA -0.078 4.562 4.640 0.000 0.000 0.195 67 D C 2.357 178.633 176.300 -0.039 0.000 0.989 67 D CA 0.605 54.574 54.000 -0.052 0.000 0.827 67 D CB -0.391 40.381 40.800 -0.047 0.000 0.966 67 D HN 0.248 nan 8.370 nan 0.000 0.456 68 L N 0.673 121.865 121.223 -0.052 0.000 2.156 68 L HA -0.033 4.307 4.340 0.000 0.000 0.208 68 L C 0.054 176.917 176.870 -0.012 0.000 1.095 68 L CA 0.978 55.805 54.840 -0.022 0.000 0.770 68 L CB -0.322 41.727 42.059 -0.017 0.000 0.914 68 L HN -0.033 nan 8.230 nan 0.000 0.439 69 Q N 0.164 119.945 119.800 -0.032 0.000 2.447 69 Q HA -0.156 4.184 4.340 0.000 0.000 0.348 69 Q C -2.036 173.972 176.000 0.013 0.000 1.421 69 Q CA 0.681 56.476 55.803 -0.013 0.000 0.978 69 Q CB -1.925 26.812 28.738 -0.002 0.000 1.191 69 Q HN 0.412 nan 8.270 nan 0.000 0.371 70 P HA 0.052 nan 4.420 nan 0.000 0.272 70 P C 0.563 177.899 177.300 0.059 0.000 1.230 70 P CA -0.193 62.937 63.100 0.050 0.000 0.788 70 P CB 0.713 32.462 31.700 0.082 0.000 0.949 71 D N 0.043 120.481 120.400 0.064 0.000 2.183 71 D HA 0.039 4.679 4.640 0.000 0.000 0.203 71 D C 0.636 176.983 176.300 0.078 0.000 0.969 71 D CA 1.320 55.364 54.000 0.072 0.000 0.842 71 D CB 0.331 41.171 40.800 0.066 0.000 0.957 71 D HN 0.472 nan 8.370 nan 0.000 0.484 72 A N 0.080 122.945 122.820 0.075 0.000 2.574 72 A HA 0.517 4.837 4.320 0.000 0.000 0.297 72 A C -1.162 176.462 177.584 0.068 0.000 1.062 72 A CA -0.557 51.525 52.037 0.075 0.000 0.686 72 A CB 2.041 21.077 19.000 0.060 0.000 1.285 72 A HN -0.096 nan 8.150 nan 0.000 0.403 73 V N 1.763 121.680 119.914 0.006 0.000 2.448 73 V HA 0.461 4.581 4.120 0.000 0.000 0.295 73 V C -0.486 175.452 176.094 -0.259 0.000 1.025 73 V CA -0.509 61.746 62.300 -0.076 0.000 0.859 73 V CB 1.646 33.398 31.823 -0.119 0.000 0.988 73 V HN 0.677 nan 8.190 nan 0.000 0.431 74 V N 4.689 124.535 119.914 -0.112 0.000 2.318 74 V HA 0.281 4.401 4.120 0.000 0.000 0.271 74 V C -0.288 175.826 176.094 0.034 0.000 1.030 74 V CA -0.583 61.710 62.300 -0.011 0.000 0.844 74 V CB 0.894 32.760 31.823 0.071 0.000 1.015 74 V HN 0.903 nan 8.190 nan 0.000 0.460 75 H N 3.834 122.883 119.070 -0.035 0.000 2.746 75 H HA 0.344 4.900 4.556 0.000 0.000 0.269 75 H C 1.050 176.574 175.328 0.327 0.000 1.248 75 H CA 0.129 56.246 56.048 0.115 0.000 1.258 75 H CB 1.175 31.032 29.762 0.158 0.000 1.441 75 H HN 0.684 nan 8.280 nan 0.000 0.508 76 T N 1.056 115.587 114.554 -0.038 0.000 3.022 76 T HA 0.380 4.730 4.350 0.000 0.000 0.250 76 T C 0.960 175.560 174.700 -0.166 0.000 1.060 76 T CA 0.106 62.086 62.100 -0.200 0.000 1.013 76 T CB -0.055 68.597 68.868 -0.361 0.000 0.982 76 T HN 0.560 nan 8.240 nan 0.000 0.508 77 A N 1.182 123.935 122.820 -0.110 0.000 2.477 77 A HA 0.716 5.036 4.320 0.000 0.000 0.246 77 A C 0.449 178.062 177.584 0.049 0.000 1.078 77 A CA -0.009 52.039 52.037 0.018 0.000 0.770 77 A CB -0.429 18.645 19.000 0.123 0.000 1.011 77 A HN 1.264 nan 8.150 nan 0.000 0.494 78 A N 1.775 124.680 122.820 0.141 0.000 2.577 78 A HA 0.635 4.955 4.320 0.000 0.000 0.297 78 A C -0.327 177.440 177.584 0.306 0.000 1.060 78 A CA 0.145 52.328 52.037 0.243 0.000 0.697 78 A CB 0.869 20.044 19.000 0.291 0.000 1.281 78 A HN 1.685 nan 8.150 nan 0.000 0.402 79 S N 0.515 116.382 115.700 0.279 0.000 2.462 79 S HA 0.709 5.179 4.470 0.000 0.000 0.294 79 S C -0.032 174.759 174.600 0.318 0.000 1.144 79 S CA 0.350 58.660 58.200 0.184 0.000 1.088 79 S CB 0.365 63.643 63.200 0.130 0.000 1.009 79 S HN 1.684 nan 8.310 nan 0.000 0.484 80 Y N 3.102 123.451 120.300 0.082 0.000 2.604 80 Y HA 0.268 4.818 4.550 -0.000 0.000 0.304 80 Y C 1.292 177.168 175.900 -0.040 0.000 0.937 80 Y CA 0.082 58.177 58.100 -0.009 0.000 0.999 80 Y CB -0.652 37.591 38.460 -0.362 0.000 1.428 80 Y HN 0.595 nan 8.280 nan 0.000 0.586 81 K N 1.190 121.284 120.400 -0.509 0.000 2.211 81 K HA -0.122 4.198 4.320 0.000 0.000 0.204 81 K C -0.221 176.343 176.600 -0.060 0.000 1.047 81 K CA 1.874 57.967 56.287 -0.324 0.000 0.935 81 K CB -0.001 32.259 32.500 -0.401 0.000 0.728 81 K HN 0.250 nan 8.250 nan 0.000 0.452 82 D N 0.816 121.210 120.400 -0.011 0.000 2.453 82 D HA 0.198 4.838 4.640 0.000 0.000 0.238 82 D C -1.946 174.431 176.300 0.127 0.000 1.088 82 D CA -2.921 51.110 54.000 0.052 0.000 0.854 82 D CB 1.820 42.644 40.800 0.040 0.000 1.076 82 D HN -0.125 nan 8.370 nan 0.000 0.533 83 P HA -0.067 nan 4.420 nan 0.000 0.223 83 P C 0.264 177.773 177.300 0.348 0.000 1.144 83 P CA 0.723 63.961 63.100 0.230 0.000 0.783 83 P CB 0.502 32.313 31.700 0.185 0.000 0.771 84 D N -0.891 119.635 120.400 0.210 0.000 2.349 84 D HA -0.040 4.600 4.640 0.000 0.000 0.215 84 D C 0.406 176.727 176.300 0.035 0.000 1.016 84 D CA 0.636 54.681 54.000 0.076 0.000 0.870 84 D CB -0.337 40.443 40.800 -0.033 0.000 0.917 84 D HN 0.130 nan 8.370 nan 0.000 0.524 85 D N -0.002 120.521 120.400 0.205 0.000 2.741 85 D HA -0.013 4.627 4.640 0.000 0.000 0.233 85 D C 0.662 177.186 176.300 0.374 0.000 1.160 85 D CA -0.546 53.578 54.000 0.208 0.000 1.003 85 D CB -0.243 40.648 40.800 0.150 0.000 1.064 85 D HN -0.039 nan 8.370 nan 0.000 0.503 86 W N 0.696 122.069 121.300 0.122 0.000 2.392 86 W HA -0.140 4.520 4.660 -0.000 0.000 0.279 86 W C 1.706 178.298 176.519 0.121 0.000 1.225 86 W CA 0.192 57.605 57.345 0.113 0.000 1.233 86 W CB -1.320 28.200 29.460 0.101 0.000 1.122 86 W HN 0.417 nan 8.180 nan 0.000 0.561 87 Y N 1.748 122.203 120.300 0.259 0.000 2.109 87 Y HA -0.225 4.325 4.550 -0.000 0.000 0.285 87 Y C 2.250 178.230 175.900 0.135 0.000 1.131 87 Y CA 2.166 60.363 58.100 0.162 0.000 1.121 87 Y CB -0.792 37.727 38.460 0.098 0.000 0.987 87 Y HN -0.216 nan 8.280 nan 0.000 0.495 88 N N 0.446 119.253 118.700 0.179 0.000 2.331 88 N HA -0.142 4.598 4.740 0.000 0.000 0.180 88 N C 1.188 176.735 175.510 0.062 0.000 1.019 88 N CA 1.362 54.456 53.050 0.073 0.000 0.881 88 N CB -0.336 38.244 38.487 0.155 0.000 0.972 88 N HN 0.466 nan 8.380 nan 0.000 0.435 89 D N 0.056 120.532 120.400 0.127 0.000 2.092 89 D HA -0.122 4.518 4.640 0.000 0.000 0.193 89 D C 2.126 178.472 176.300 0.076 0.000 0.994 89 D CA 1.788 55.871 54.000 0.139 0.000 0.828 89 D CB -0.608 40.303 40.800 0.185 0.000 0.963 89 D HN 0.407 nan 8.370 nan 0.000 0.450 90 T N -0.604 113.971 114.554 0.036 0.000 2.737 90 T HA -0.127 4.223 4.350 0.000 0.000 0.265 90 T C 2.048 176.710 174.700 -0.063 0.000 1.038 90 T CA 0.658 62.752 62.100 -0.010 0.000 1.144 90 T CB -0.659 68.206 68.868 -0.005 0.000 0.866 90 T HN 0.037 nan 8.240 nan 0.000 0.434 91 L N 1.586 122.709 121.223 -0.167 0.000 2.042 91 L HA -0.015 4.325 4.340 0.000 0.000 0.210 91 L C 2.595 179.428 176.870 -0.061 0.000 1.076 91 L CA 1.984 56.711 54.840 -0.188 0.000 0.749 91 L CB -1.140 40.688 42.059 -0.386 0.000 0.893 91 L HN 0.304 nan 8.230 nan 0.000 0.432 92 T N -0.600 113.949 114.554 -0.007 0.000 2.852 92 T HA -0.023 4.327 4.350 0.000 0.000 0.256 92 T C 1.595 176.357 174.700 0.104 0.000 1.038 92 T CA 1.268 63.405 62.100 0.061 0.000 1.141 92 T CB -0.113 68.810 68.868 0.091 0.000 0.869 92 T HN 0.325 nan 8.240 nan 0.000 0.439 93 N N 0.368 119.132 118.700 0.107 0.000 2.368 93 N HA 0.058 4.798 4.740 0.000 0.000 0.176 93 N C 1.829 177.397 175.510 0.096 0.000 1.021 93 N CA 0.546 53.684 53.050 0.147 0.000 0.888 93 N CB -0.439 38.137 38.487 0.148 0.000 0.995 93 N HN 0.385 nan 8.380 nan 0.000 0.437 94 C N -0.347 118.977 119.300 0.039 0.000 2.684 94 C HA 0.196 4.656 4.460 0.000 0.000 0.283 94 C C 2.797 177.739 174.990 -0.080 0.000 1.346 94 C CA -0.137 58.880 59.018 -0.002 0.000 1.707 94 C CB -0.704 27.044 27.740 0.013 0.000 2.137 94 C HN 0.127 nan 8.230 nan 0.000 0.544 95 V N 1.802 121.677 119.914 -0.065 0.000 2.244 95 V HA -0.060 4.060 4.120 0.000 0.000 0.244 95 V C 2.707 178.765 176.094 -0.059 0.000 1.042 95 V CA 2.586 64.839 62.300 -0.079 0.000 1.006 95 V CB -1.682 30.106 31.823 -0.058 0.000 0.641 95 V HN 0.675 nan 8.190 nan 0.000 0.446 96 G N -0.065 108.727 108.800 -0.013 0.000 2.446 96 G HA2 -0.173 3.787 3.960 0.000 0.000 0.217 96 G HA3 -0.173 3.787 3.960 0.000 0.000 0.217 96 G C 1.624 176.522 174.900 -0.004 0.000 1.168 96 G CA 1.063 46.174 45.100 0.020 0.000 0.771 96 G HN 0.602 nan 8.290 nan 0.000 0.551 97 G N 0.916 109.732 108.800 0.026 0.000 2.421 97 G HA2 -0.188 3.772 3.960 0.000 0.000 0.216 97 G HA3 -0.188 3.772 3.960 0.000 0.000 0.216 97 G C 2.264 177.055 174.900 -0.182 0.000 1.171 97 G CA 2.046 47.148 45.100 0.003 0.000 0.775 97 G HN 0.730 nan 8.290 nan 0.000 0.543 98 S N 0.675 116.215 115.700 -0.267 0.000 2.402 98 S HA -0.128 4.342 4.470 0.000 0.000 0.229 98 S C 1.940 176.381 174.600 -0.265 0.000 1.021 98 S CA 1.482 59.417 58.200 -0.441 0.000 0.974 98 S CB -0.704 61.922 63.200 -0.956 0.000 0.800 98 S HN 0.579 nan 8.310 nan 0.000 0.484 99 N N 1.024 119.624 118.700 -0.167 0.000 2.061 99 N HA -0.109 4.631 4.740 0.000 0.000 0.193 99 N C 1.641 177.073 175.510 -0.130 0.000 1.030 99 N CA 1.637 54.626 53.050 -0.102 0.000 0.856 99 N CB -0.355 38.099 38.487 -0.055 0.000 1.023 99 N HN 0.264 nan 8.380 nan 0.000 0.424 100 V N 0.692 120.530 119.914 -0.127 0.000 2.323 100 V HA -0.156 3.964 4.120 0.000 0.000 0.244 100 V C 2.275 178.382 176.094 0.022 0.000 1.041 100 V CA 1.159 63.418 62.300 -0.068 0.000 1.025 100 V CB -0.359 31.352 31.823 -0.187 0.000 0.656 100 V HN 0.138 nan 8.190 nan 0.000 0.451 101 V N -0.273 119.574 119.914 -0.111 0.000 2.287 101 V HA -0.376 3.745 4.120 0.000 0.000 0.248 101 V C 2.405 178.405 176.094 -0.155 0.000 1.053 101 V CA 2.560 64.702 62.300 -0.263 0.000 1.027 101 V CB -0.683 30.897 31.823 -0.406 0.000 0.646 101 V HN 0.583 nan 8.190 nan 0.000 0.447 102 Q N -0.654 119.069 119.800 -0.128 0.000 2.079 102 Q HA -0.146 4.194 4.340 0.000 0.000 0.200 102 Q C 2.316 178.272 176.000 -0.075 0.000 0.974 102 Q CA 1.532 57.283 55.803 -0.086 0.000 0.840 102 Q CB -0.268 28.435 28.738 -0.060 0.000 0.898 102 Q HN 0.651 nan 8.270 nan 0.000 0.430 103 A N 0.856 123.617 122.820 -0.098 0.000 1.883 103 A HA -0.215 4.105 4.320 0.000 0.000 0.217 103 A C 2.265 179.814 177.584 -0.057 0.000 1.186 103 A CA 1.869 53.838 52.037 -0.112 0.000 0.624 103 A CB -1.051 17.843 19.000 -0.178 0.000 0.822 103 A HN 0.538 nan 8.150 nan 0.000 0.444 104 A N -0.252 122.576 122.820 0.012 0.000 1.902 104 A HA -0.198 4.122 4.320 0.000 0.000 0.217 104 A C 2.179 179.785 177.584 0.037 0.000 1.181 104 A CA 2.096 54.186 52.037 0.087 0.000 0.623 104 A CB -0.463 18.720 19.000 0.305 0.000 0.818 104 A HN 0.589 nan 8.150 nan 0.000 0.443 105 K N -0.139 120.253 120.400 -0.012 0.000 2.057 105 K HA -0.148 4.172 4.320 0.000 0.000 0.206 105 K C 2.253 178.836 176.600 -0.028 0.000 1.050 105 K CA 1.720 57.989 56.287 -0.031 0.000 0.935 105 K CB -0.192 32.263 32.500 -0.074 0.000 0.715 105 K HN 0.264 nan 8.250 nan 0.000 0.439 106 K N 1.105 121.484 120.400 -0.036 0.000 2.152 106 K HA -0.065 4.255 4.320 0.000 0.000 0.206 106 K C 1.117 177.700 176.600 -0.029 0.000 1.048 106 K CA 1.656 57.922 56.287 -0.034 0.000 0.933 106 K CB -0.502 31.973 32.500 -0.042 0.000 0.721 106 K HN 0.443 nan 8.250 nan 0.000 0.447 107 N N 1.118 119.801 118.700 -0.028 0.000 2.279 107 N HA 0.111 4.851 4.740 0.000 0.000 0.226 107 N C -0.628 174.879 175.510 -0.004 0.000 1.126 107 N CA 0.181 53.216 53.050 -0.025 0.000 0.846 107 N CB 0.266 38.727 38.487 -0.044 0.000 1.050 107 N HN 0.360 nan 8.380 nan 0.000 0.502 108 N N 0.247 118.949 118.700 0.002 0.000 2.721 108 N HA -0.150 4.590 4.740 0.000 0.000 0.249 108 N C -0.483 175.049 175.510 0.036 0.000 1.072 108 N CA 0.376 53.434 53.050 0.014 0.000 0.710 108 N CB -1.581 36.911 38.487 0.008 0.000 0.993 108 N HN 0.042 nan 8.380 nan 0.000 0.547 109 V N 0.309 120.256 119.914 0.054 0.000 2.493 109 V HA 0.081 4.201 4.120 0.000 0.000 0.292 109 V C 2.100 178.257 176.094 0.105 0.000 1.016 109 V CA 0.975 63.326 62.300 0.084 0.000 1.097 109 V CB 1.040 32.935 31.823 0.120 0.000 0.947 109 V HN 0.501 nan 8.190 nan 0.000 0.479 110 G N 5.856 114.713 108.800 0.094 0.000 2.408 110 G HA2 -0.061 3.899 3.960 0.000 0.000 0.217 110 G HA3 -0.061 3.899 3.960 0.000 0.000 0.217 110 G C 0.746 175.722 174.900 0.126 0.000 1.150 110 G CA 0.249 45.406 45.100 0.095 0.000 0.776 110 G HN 0.520 nan 8.290 nan 0.000 0.542 111 R N -1.101 119.487 120.500 0.146 0.000 2.575 111 R HA 0.481 4.821 4.340 0.000 0.000 0.293 111 R C -2.155 174.289 176.300 0.240 0.000 0.983 111 R CA -0.823 55.383 56.100 0.177 0.000 0.887 111 R CB 1.720 32.093 30.300 0.123 0.000 1.184 111 R HN 0.106 nan 8.270 nan 0.000 0.445 112 F N 2.257 122.293 119.950 0.144 0.000 2.507 112 F HA 0.431 4.959 4.527 0.000 0.000 0.328 112 F C -0.814 175.096 175.800 0.183 0.000 1.136 112 F CA -0.795 57.307 58.000 0.170 0.000 0.930 112 F CB 1.555 40.657 39.000 0.169 0.000 1.166 112 F HN 0.123 nan 8.300 nan 0.000 0.436 113 V N 6.979 126.940 119.914 0.079 0.000 2.384 113 V HA 0.343 4.463 4.120 0.000 0.000 0.287 113 V C -1.083 175.087 176.094 0.126 0.000 1.020 113 V CA -0.873 61.471 62.300 0.074 0.000 0.850 113 V CB 1.076 32.911 31.823 0.020 0.000 0.987 113 V HN 0.674 nan 8.190 nan 0.000 0.436 114 Y N 5.112 125.385 120.300 -0.045 0.000 2.562 114 Y HA 0.803 5.353 4.550 0.000 0.000 0.343 114 Y C -1.281 174.364 175.900 -0.424 0.000 1.025 114 Y CA -2.135 55.999 58.100 0.057 0.000 1.082 114 Y CB 2.032 40.676 38.460 0.307 0.000 1.264 114 Y HN 0.501 nan 8.280 nan 0.000 0.478 115 F N 3.256 122.858 119.950 -0.579 0.000 2.529 115 F HA 0.533 5.060 4.527 -0.000 0.000 0.320 115 F C -0.587 174.734 175.800 -0.799 0.000 1.118 115 F CA -0.708 57.018 58.000 -0.457 0.000 0.915 115 F CB 2.075 40.930 39.000 -0.241 0.000 1.161 115 F HN 0.386 nan 8.300 nan 0.000 0.445 116 Q N 1.287 120.906 119.800 -0.301 0.000 2.389 116 Q HA 0.421 4.761 4.340 0.000 0.000 0.277 116 Q C -0.821 175.109 176.000 -0.116 0.000 1.082 116 Q CA -0.644 54.989 55.803 -0.284 0.000 0.810 116 Q CB 2.279 30.900 28.738 -0.194 0.000 1.374 116 Q HN 0.640 nan 8.270 nan 0.000 0.422 117 T N 1.615 116.079 114.554 -0.149 0.000 2.897 117 T HA 0.545 4.895 4.350 0.000 0.000 0.294 117 T C 0.780 175.401 174.700 -0.132 0.000 1.004 117 T CA 0.329 62.373 62.100 -0.092 0.000 1.106 117 T CB 0.622 69.431 68.868 -0.099 0.000 0.949 117 T HN 0.720 nan 8.240 nan 0.000 0.520 118 A N 4.658 127.434 122.820 -0.073 0.000 2.216 118 A HA 0.124 4.444 4.320 0.000 0.000 0.214 118 A C 2.177 179.710 177.584 -0.084 0.000 1.160 118 A CA 0.704 52.697 52.037 -0.074 0.000 0.725 118 A CB -0.670 18.352 19.000 0.037 0.000 0.784 118 A HN 0.907 nan 8.150 nan 0.000 0.472 119 L N -0.036 121.139 121.223 -0.081 0.000 2.349 119 L HA -0.268 4.072 4.340 0.000 0.000 0.220 119 L C 2.753 179.545 176.870 -0.131 0.000 1.130 119 L CA 1.122 55.922 54.840 -0.067 0.000 0.791 119 L CB -0.930 41.116 42.059 -0.021 0.000 0.918 119 L HN 0.794 nan 8.230 nan 0.000 0.444 120 C N -1.691 117.457 119.300 -0.254 0.000 2.401 120 C HA -0.216 4.244 4.460 0.000 0.000 0.286 120 C C 2.224 177.063 174.990 -0.252 0.000 1.332 120 C CA 0.110 58.947 59.018 -0.301 0.000 1.795 120 C CB -1.690 25.798 27.740 -0.419 0.000 1.922 120 C HN 0.480 nan 8.230 nan 0.000 0.520 121 Y N 2.545 122.796 120.300 -0.081 0.000 2.466 121 Y HA 0.446 4.996 4.550 -0.000 0.000 0.272 121 Y C 1.692 177.535 175.900 -0.095 0.000 1.169 121 Y CA 0.345 58.354 58.100 -0.152 0.000 1.285 121 Y CB -0.895 37.279 38.460 -0.477 0.000 1.078 121 Y HN 0.736 nan 8.280 nan 0.000 0.523 122 G N -0.297 108.542 108.800 0.066 0.000 2.661 122 G HA2 -0.153 3.807 3.960 0.000 0.000 0.685 122 G HA3 -0.153 3.807 3.960 0.000 0.000 0.685 122 G C 0.541 175.463 174.900 0.036 0.000 1.298 122 G CA -0.426 44.708 45.100 0.057 0.000 0.855 122 G HN 0.436 nan 8.290 nan 0.000 0.560 123 V N -3.770 116.164 119.914 0.034 0.000 2.591 123 V HA 0.605 4.725 4.120 0.000 0.000 0.249 123 V C 1.535 177.640 176.094 0.019 0.000 1.053 123 V CA 2.698 65.012 62.300 0.024 0.000 1.068 123 V CB -1.120 30.719 31.823 0.026 0.000 0.689 123 V HN 2.077 nan 8.190 nan 0.000 0.462 124 K N 1.727 122.145 120.400 0.031 0.000 2.527 124 K HA 0.745 5.065 4.320 0.000 0.000 0.240 124 K C -2.569 174.068 176.600 0.063 0.000 0.989 124 K CA -1.745 54.562 56.287 0.033 0.000 0.985 124 K CB -0.073 32.446 32.500 0.032 0.000 1.221 124 K HN 0.505 nan 8.250 nan 0.000 0.458 125 P HA 0.174 nan 4.420 nan 0.000 0.268 125 P C 0.770 178.204 177.300 0.224 0.000 1.208 125 P CA -0.481 62.706 63.100 0.146 0.000 0.777 125 P CB 0.556 32.209 31.700 -0.078 0.000 0.875 126 I N -2.391 118.399 120.570 0.366 0.000 3.883 126 I HA 0.224 4.394 4.170 0.000 0.000 0.326 126 I C 0.098 176.230 176.117 0.026 0.000 1.283 126 I CA 0.188 61.533 61.300 0.075 0.000 1.161 126 I CB -0.201 37.764 38.000 -0.058 0.000 1.012 126 I HN 0.195 nan 8.210 nan 0.000 0.421 127 Q N 1.737 121.603 119.800 0.110 0.000 2.365 127 Q HA 0.567 4.907 4.340 0.000 0.000 0.269 127 Q C -1.163 174.855 176.000 0.030 0.000 1.061 127 Q CA -0.639 55.198 55.803 0.057 0.000 0.816 127 Q CB 2.378 31.167 28.738 0.085 0.000 1.325 127 Q HN 0.186 nan 8.270 nan 0.000 0.446 128 Q N 2.409 122.210 119.800 0.002 0.000 2.295 128 Q HA 0.412 4.752 4.340 0.000 0.000 0.259 128 Q C -2.614 173.378 176.000 -0.014 0.000 0.966 128 Q CA -1.616 54.178 55.803 -0.014 0.000 0.763 128 Q CB 1.328 30.059 28.738 -0.011 0.000 1.283 128 Q HN 0.338 nan 8.270 nan 0.000 0.445 129 P HA 0.211 nan 4.420 nan 0.000 0.274 129 P C -0.923 176.350 177.300 -0.045 0.000 1.237 129 P CA -0.590 62.486 63.100 -0.040 0.000 0.793 129 P CB 0.623 32.304 31.700 -0.031 0.000 0.977 130 V N 2.262 122.107 119.914 -0.115 0.000 2.521 130 V HA 0.125 4.245 4.120 0.000 0.000 0.286 130 V C 1.036 177.106 176.094 -0.040 0.000 1.034 130 V CA 0.012 62.208 62.300 -0.174 0.000 1.045 130 V CB -0.397 31.139 31.823 -0.478 0.000 0.974 130 V HN 0.466 nan 8.190 nan 0.000 0.480 131 R N 3.063 123.579 120.500 0.027 0.000 2.549 131 R HA 0.476 4.816 4.340 0.000 0.000 0.267 131 R C 1.110 177.491 176.300 0.136 0.000 1.045 131 R CA -0.772 55.396 56.100 0.113 0.000 1.115 131 R CB 0.777 31.104 30.300 0.045 0.000 1.121 131 R HN 0.587 nan 8.270 nan 0.000 0.543 132 L N 1.094 122.345 121.223 0.046 0.000 2.362 132 L HA -0.154 4.186 4.340 0.000 0.000 0.219 132 L C 1.226 178.155 176.870 0.098 0.000 1.134 132 L CA 1.047 55.882 54.840 -0.009 0.000 0.807 132 L CB -0.298 41.661 42.059 -0.167 0.000 0.927 132 L HN 0.730 nan 8.230 nan 0.000 0.447 133 D N -2.564 117.878 120.400 0.069 0.000 2.328 133 D HA -0.125 4.515 4.640 0.000 0.000 0.221 133 D C 0.905 177.260 176.300 0.092 0.000 1.072 133 D CA -0.264 53.781 54.000 0.075 0.000 0.850 133 D CB -0.435 40.381 40.800 0.027 0.000 0.922 133 D HN 0.173 nan 8.370 nan 0.000 0.516 134 H N 1.837 120.896 119.070 -0.020 0.000 3.094 134 H HA 0.083 4.639 4.556 -0.000 0.000 0.320 134 H C -2.026 173.364 175.328 0.104 0.000 1.000 134 H CA -0.776 55.236 56.048 -0.059 0.000 1.413 134 H CB 0.536 30.066 29.762 -0.387 0.000 1.405 134 H HN -0.003 nan 8.280 nan 0.000 0.586 135 P HA 0.051 nan 4.420 nan 0.000 0.267 135 P C -0.293 177.225 177.300 0.362 0.000 1.200 135 P CA 0.240 63.424 63.100 0.140 0.000 0.772 135 P CB 0.524 32.217 31.700 -0.012 0.000 0.855 136 R N 2.125 122.758 120.500 0.222 0.000 2.340 136 R HA 0.248 4.588 4.340 0.000 0.000 0.300 136 R C 0.506 176.878 176.300 0.120 0.000 1.069 136 R CA 0.104 56.307 56.100 0.172 0.000 0.984 136 R CB 0.129 30.471 30.300 0.070 0.000 1.003 136 R HN 0.513 nan 8.270 nan 0.000 0.459 137 N N 3.735 122.502 118.700 0.111 0.000 2.703 137 N HA 0.146 4.886 4.740 0.000 0.000 0.283 137 N C -2.050 173.473 175.510 0.022 0.000 1.851 137 N CA -1.293 51.802 53.050 0.074 0.000 0.826 137 N CB 0.971 39.532 38.487 0.125 0.000 1.239 137 N HN 0.385 nan 8.380 nan 0.000 0.495 138 P HA 0.094 nan 4.420 nan 0.000 0.245 138 P C 0.383 177.649 177.300 -0.057 0.000 1.206 138 P CA 0.319 63.386 63.100 -0.056 0.000 0.781 138 P CB 0.193 31.845 31.700 -0.080 0.000 0.994 139 A N 1.711 124.506 122.820 -0.043 0.000 3.033 139 A HA 0.064 4.384 4.320 0.000 0.000 0.250 139 A C 1.238 178.800 177.584 -0.037 0.000 1.633 139 A CA -0.302 51.702 52.037 -0.056 0.000 1.290 139 A CB -1.603 17.368 19.000 -0.049 0.000 1.048 139 A HN 0.339 nan 8.150 nan 0.000 0.648 140 N N -0.645 118.039 118.700 -0.027 0.000 2.197 140 N HA 0.036 4.776 4.740 0.000 0.000 0.201 140 N C -0.077 175.442 175.510 0.014 0.000 1.148 140 N CA 0.700 53.751 53.050 0.002 0.000 0.883 140 N CB 0.479 38.975 38.487 0.016 0.000 1.012 140 N HN 0.495 nan 8.380 nan 0.000 0.507 141 S N -1.427 114.266 115.700 -0.012 0.000 2.597 141 S HA 0.173 4.643 4.470 0.000 0.000 0.274 141 S C 0.309 174.877 174.600 -0.054 0.000 1.132 141 S CA -0.407 57.802 58.200 0.016 0.000 0.835 141 S CB 1.355 64.620 63.200 0.107 0.000 1.092 141 S HN -0.056 nan 8.310 nan 0.000 0.457 142 S N 0.169 115.820 115.700 -0.082 0.000 2.383 142 S HA -0.166 4.304 4.470 0.000 0.000 0.229 142 S C 1.526 176.134 174.600 0.013 0.000 1.030 142 S CA 1.870 59.956 58.200 -0.189 0.000 1.002 142 S CB -0.856 62.243 63.200 -0.168 0.000 0.829 142 S HN 0.817 nan 8.310 nan 0.000 0.467 143 Y N 2.031 122.333 120.300 0.003 0.000 2.133 143 Y HA 0.063 4.613 4.550 0.000 0.000 0.287 143 Y C 2.463 178.371 175.900 0.014 0.000 1.134 143 Y CA 1.320 59.449 58.100 0.049 0.000 1.133 143 Y CB -1.221 37.289 38.460 0.083 0.000 0.987 143 Y HN 0.272 nan 8.280 nan 0.000 0.502 144 A N 0.454 123.160 122.820 -0.190 0.000 1.898 144 A HA -0.134 4.186 4.320 0.000 0.000 0.216 144 A C 2.360 179.826 177.584 -0.196 0.000 1.181 144 A CA 1.868 53.733 52.037 -0.286 0.000 0.620 144 A CB -1.187 17.730 19.000 -0.138 0.000 0.819 144 A HN 0.572 nan 8.150 nan 0.000 0.442 145 I N 0.718 121.205 120.570 -0.138 0.000 2.127 145 I HA -0.300 3.870 4.170 0.000 0.000 0.241 145 I C 2.962 179.020 176.117 -0.098 0.000 1.075 145 I CA 1.864 63.090 61.300 -0.124 0.000 1.334 145 I CB -0.292 37.613 38.000 -0.157 0.000 1.040 145 I HN 0.523 nan 8.210 nan 0.000 0.405 146 S N 0.343 115.993 115.700 -0.083 0.000 2.387 146 S HA -0.111 4.359 4.470 0.000 0.000 0.226 146 S C 2.031 176.627 174.600 -0.005 0.000 1.026 146 S CA 0.572 58.756 58.200 -0.027 0.000 0.972 146 S CB -0.238 62.969 63.200 0.013 0.000 0.814 146 S HN 0.243 nan 8.310 nan 0.000 0.477 147 K N 1.663 122.017 120.400 -0.075 0.000 2.097 147 K HA 0.125 4.445 4.320 0.000 0.000 0.206 147 K C 2.390 179.011 176.600 0.035 0.000 1.049 147 K CA 1.263 57.526 56.287 -0.040 0.000 0.933 147 K CB -0.747 31.557 32.500 -0.326 0.000 0.717 147 K HN 0.468 nan 8.250 nan 0.000 0.442 148 S N 0.769 116.439 115.700 -0.050 0.000 2.395 148 S HA -0.021 4.449 4.470 0.000 0.000 0.225 148 S C 2.054 176.640 174.600 -0.023 0.000 1.027 148 S CA 0.885 59.060 58.200 -0.041 0.000 0.965 148 S CB -0.015 63.132 63.200 -0.089 0.000 0.812 148 S HN 0.400 nan 8.310 nan 0.000 0.482 149 A N 2.529 125.342 122.820 -0.012 0.000 1.930 149 A HA -0.143 4.177 4.320 0.000 0.000 0.217 149 A C 1.980 179.622 177.584 0.097 0.000 1.175 149 A CA 1.588 53.635 52.037 0.017 0.000 0.627 149 A CB -0.735 18.292 19.000 0.045 0.000 0.815 149 A HN 0.455 nan 8.150 nan 0.000 0.443 150 N N 0.153 118.901 118.700 0.080 0.000 2.069 150 N HA -0.202 4.538 4.740 0.000 0.000 0.191 150 N C 1.730 177.137 175.510 -0.173 0.000 1.031 150 N CA 1.864 54.920 53.050 0.011 0.000 0.852 150 N CB -0.383 38.131 38.487 0.045 0.000 1.018 150 N HN 0.678 nan 8.380 nan 0.000 0.423 151 E N -0.082 120.053 120.200 -0.108 0.000 2.085 151 E HA -0.191 4.159 4.350 0.000 0.000 0.194 151 E C 1.009 177.504 176.600 -0.176 0.000 0.994 151 E CA 1.396 57.718 56.400 -0.129 0.000 0.801 151 E CB -0.041 29.714 29.700 0.090 0.000 0.743 151 E HN 0.336 nan 8.360 nan 0.000 0.453 152 D N -0.298 120.028 120.400 -0.122 0.000 2.116 152 D HA -0.204 4.436 4.640 0.000 0.000 0.193 152 D C 1.721 177.907 176.300 -0.191 0.000 0.998 152 D CA 1.222 55.119 54.000 -0.171 0.000 0.836 152 D CB -0.502 40.163 40.800 -0.225 0.000 0.951 152 D HN 0.335 nan 8.370 nan 0.000 0.449 153 Y N 0.773 120.983 120.300 -0.150 0.000 2.224 153 Y HA -0.069 4.481 4.550 -0.000 0.000 0.289 153 Y C 2.459 178.227 175.900 -0.219 0.000 1.146 153 Y CA 0.578 58.613 58.100 -0.109 0.000 1.182 153 Y CB -0.340 38.040 38.460 -0.133 0.000 0.983 153 Y HN -0.017 nan 8.280 nan 0.000 0.524 154 L N -0.074 120.987 121.223 -0.271 0.000 2.017 154 L HA -0.238 4.102 4.340 0.000 0.000 0.208 154 L C 2.089 178.601 176.870 -0.597 0.000 1.073 154 L CA 1.772 56.261 54.840 -0.586 0.000 0.745 154 L CB -0.303 41.254 42.059 -0.837 0.000 0.894 154 L HN 0.335 nan 8.230 nan 0.000 0.432 155 E N -0.935 118.978 120.200 -0.478 0.000 2.072 155 E HA -0.283 4.067 4.350 0.000 0.000 0.191 155 E C 1.966 178.528 176.600 -0.063 0.000 0.985 155 E CA 1.364 57.605 56.400 -0.265 0.000 0.801 155 E CB -0.258 29.367 29.700 -0.126 0.000 0.750 155 E HN 0.511 nan 8.360 nan 0.000 0.452 156 Y N 2.161 122.354 120.300 -0.178 0.000 2.293 156 Y HA -0.205 4.345 4.550 0.000 0.000 0.291 156 Y C 2.522 178.367 175.900 -0.091 0.000 1.137 156 Y CA 1.393 59.416 58.100 -0.130 0.000 1.202 156 Y CB -0.327 38.024 38.460 -0.181 0.000 0.990 156 Y HN 0.005 nan 8.280 nan 0.000 0.537 157 S N -0.986 114.567 115.700 -0.244 0.000 2.399 157 S HA -0.002 4.468 4.470 0.000 0.000 0.231 157 S C 2.057 176.512 174.600 -0.241 0.000 1.022 157 S CA 1.180 59.205 58.200 -0.291 0.000 0.983 157 S CB -1.014 62.049 63.200 -0.228 0.000 0.803 157 S HN 0.972 nan 8.310 nan 0.000 0.480 158 G N 0.694 109.410 108.800 -0.141 0.000 2.176 158 G HA2 -0.224 3.736 3.960 0.000 0.000 0.253 158 G HA3 -0.224 3.736 3.960 0.000 0.000 0.253 158 G C 0.017 174.915 174.900 -0.004 0.000 0.979 158 G CA 0.165 45.225 45.100 -0.067 0.000 0.641 158 G HN 0.551 nan 8.290 nan 0.000 0.530 159 L N 0.930 122.155 121.223 0.004 0.000 2.483 159 L HA 0.277 4.617 4.340 0.000 0.000 0.275 159 L C 0.712 177.701 176.870 0.198 0.000 1.220 159 L CA -0.099 54.785 54.840 0.073 0.000 0.833 159 L CB 0.385 42.453 42.059 0.015 0.000 1.102 159 L HN 0.196 nan 8.230 nan 0.000 0.490 160 D N 2.596 123.092 120.400 0.161 0.000 2.352 160 D HA 0.259 4.899 4.640 0.000 0.000 0.245 160 D C -0.747 175.690 176.300 0.228 0.000 1.224 160 D CA -0.074 54.009 54.000 0.139 0.000 0.879 160 D CB 0.090 40.955 40.800 0.107 0.000 1.057 160 D HN 0.190 nan 8.370 nan 0.000 0.491 161 F N 1.697 121.725 119.950 0.130 0.000 2.618 161 F HA 0.780 5.307 4.527 0.000 0.000 0.332 161 F C -1.291 174.585 175.800 0.127 0.000 1.061 161 F CA -1.268 56.828 58.000 0.160 0.000 0.974 161 F CB 0.998 40.067 39.000 0.115 0.000 1.310 161 F HN -0.054 nan 8.300 nan 0.000 0.491 162 V N 0.965 120.992 119.914 0.189 0.000 2.531 162 V HA 0.481 4.602 4.120 0.000 0.000 0.301 162 V C -0.695 175.427 176.094 0.047 0.000 1.034 162 V CA -0.517 61.778 62.300 -0.008 0.000 0.865 162 V CB 1.881 33.569 31.823 -0.224 0.000 0.995 162 V HN 0.960 nan 8.190 nan 0.000 0.424 163 T N 5.545 120.173 114.554 0.123 0.000 2.758 163 T HA 0.569 4.919 4.350 0.000 0.000 0.285 163 T C -0.608 173.981 174.700 -0.186 0.000 0.981 163 T CA -0.085 62.038 62.100 0.039 0.000 0.965 163 T CB 0.397 69.445 68.868 0.300 0.000 0.927 163 T HN 0.279 nan 8.240 nan 0.000 0.448 164 F N 3.149 123.022 119.950 -0.128 0.000 2.375 164 F HA 0.382 4.909 4.527 0.000 0.000 0.362 164 F C 1.215 177.024 175.800 0.015 0.000 1.129 164 F CA -1.013 56.958 58.000 -0.049 0.000 1.154 164 F CB 0.404 39.272 39.000 -0.219 0.000 1.205 164 F HN 0.209 nan 8.300 nan 0.000 0.513 165 R N 4.484 125.169 120.500 0.309 0.000 2.234 165 R HA 0.594 4.934 4.340 0.000 0.000 0.324 165 R C -1.003 175.456 176.300 0.265 0.000 1.054 165 R CA -0.430 55.812 56.100 0.236 0.000 0.912 165 R CB 0.693 31.168 30.300 0.291 0.000 1.030 165 R HN 0.569 nan 8.270 nan 0.000 0.455 166 L N 1.618 122.933 121.223 0.153 0.000 2.362 166 L HA 0.472 4.812 4.340 0.000 0.000 0.271 166 L C 0.808 177.695 176.870 0.028 0.000 1.002 166 L CA -0.462 54.450 54.840 0.120 0.000 0.818 166 L CB 1.978 44.114 42.059 0.128 0.000 1.298 166 L HN 0.678 nan 8.230 nan 0.000 0.420 167 A N 2.334 125.137 122.820 -0.029 0.000 1.823 167 A HA 0.154 4.474 4.320 0.000 0.000 0.214 167 A C 0.484 177.985 177.584 -0.138 0.000 1.225 167 A CA 0.941 52.909 52.037 -0.114 0.000 0.604 167 A CB -0.057 18.820 19.000 -0.204 0.000 0.878 167 A HN 0.758 nan 8.150 nan 0.000 0.450 168 N N -1.222 117.371 118.700 -0.178 0.000 2.369 168 N HA 0.453 5.193 4.740 0.000 0.000 0.287 168 N C -1.913 173.599 175.510 0.003 0.000 1.067 168 N CA -0.285 52.684 53.050 -0.134 0.000 0.888 168 N CB 2.466 40.749 38.487 -0.340 0.000 1.616 168 N HN 0.044 nan 8.380 nan 0.000 0.482 169 V N 1.804 121.743 119.914 0.041 0.000 2.384 169 V HA 0.528 4.648 4.120 0.000 0.000 0.287 169 V C 0.279 176.426 176.094 0.088 0.000 1.020 169 V CA -0.721 61.615 62.300 0.061 0.000 0.850 169 V CB 1.468 33.279 31.823 -0.019 0.000 0.987 169 V HN 0.500 nan 8.190 nan 0.000 0.436 170 V N 1.964 121.967 119.914 0.150 0.000 3.074 170 V HA 1.166 5.286 4.120 0.000 0.000 0.314 170 V C 0.151 176.333 176.094 0.148 0.000 1.117 170 V CA 0.063 62.449 62.300 0.144 0.000 1.014 170 V CB 1.479 33.419 31.823 0.194 0.000 1.057 170 V HN 1.397 nan 8.190 nan 0.000 0.438 171 G N 1.355 110.190 108.800 0.057 0.000 2.350 171 G HA2 0.369 4.329 3.960 0.000 0.000 0.282 171 G HA3 0.369 4.329 3.960 0.000 0.000 0.282 171 G C -3.555 171.221 174.900 -0.207 0.000 1.314 171 G CA -0.220 44.929 45.100 0.082 0.000 0.915 171 G HN 0.789 nan 8.290 nan 0.000 0.499 172 P HA 0.418 nan 4.420 nan 0.000 0.272 172 P C 0.298 177.094 177.300 -0.839 0.000 1.223 172 P CA 0.283 63.033 63.100 -0.584 0.000 0.784 172 P CB 0.543 32.108 31.700 -0.225 0.000 0.923 173 R N -2.122 117.287 120.500 -1.817 0.000 3.728 173 R HA -0.159 4.181 4.340 0.000 0.000 0.478 173 R C 0.809 176.792 176.300 -0.529 0.000 0.932 173 R CA 0.736 56.057 56.100 -1.299 0.000 1.317 173 R CB -2.198 27.410 30.300 -1.153 0.000 1.987 173 R HN 0.637 nan 8.270 nan 0.000 0.509 177 G N 0.713 109.535 108.800 0.035 0.000 2.549 177 G HA2 0.105 4.065 3.960 0.000 0.000 0.404 177 G HA3 0.105 4.065 3.960 0.000 0.000 0.404 177 G C -2.569 172.309 174.900 -0.037 0.000 1.292 177 G CA -0.026 45.087 45.100 0.022 0.000 0.935 177 G HN 0.796 nan 8.290 nan 0.000 0.512 178 P HA 0.031 nan 4.420 nan 0.000 0.216 178 P C 2.406 179.506 177.300 -0.334 0.000 1.153 178 P CA 1.209 64.097 63.100 -0.354 0.000 0.848 178 P CB 0.029 31.572 31.700 -0.262 0.000 0.787 179 L N -0.587 120.629 121.223 -0.012 0.000 1.970 179 L HA -0.142 4.198 4.340 0.000 0.000 0.212 179 L C -0.324 176.638 176.870 0.152 0.000 1.071 179 L CA 2.582 57.533 54.840 0.185 0.000 0.751 179 L CB -2.291 39.933 42.059 0.275 0.000 0.889 179 L HN 0.054 nan 8.230 nan 0.000 0.432 180 P HA -0.135 nan 4.420 nan 0.000 0.218 180 P C 1.820 179.029 177.300 -0.151 0.000 1.149 180 P CA 1.366 64.223 63.100 -0.406 0.000 0.817 180 P CB 0.057 31.588 31.700 -0.281 0.000 0.785 181 I N -1.922 118.590 120.570 -0.097 0.000 2.142 181 I HA -0.263 3.907 4.170 0.000 0.000 0.240 181 I C 2.149 178.302 176.117 0.059 0.000 1.078 181 I CA 1.509 62.766 61.300 -0.073 0.000 1.343 181 I CB -0.708 37.192 38.000 -0.166 0.000 1.046 181 I HN -0.143 nan 8.210 nan 0.000 0.405 182 F N 0.667 120.672 119.950 0.092 0.000 2.065 182 F HA -0.293 4.235 4.527 0.000 0.000 0.298 182 F C 2.436 178.278 175.800 0.069 0.000 1.112 182 F CA 1.451 59.523 58.000 0.120 0.000 1.212 182 F CB -1.506 37.591 39.000 0.162 0.000 0.975 182 F HN 0.017 nan 8.300 nan 0.000 0.476 183 F N 0.958 120.989 119.950 0.135 0.000 2.065 183 F HA -0.326 4.201 4.527 -0.000 0.000 0.298 183 F C 2.796 178.582 175.800 -0.024 0.000 1.112 183 F CA 2.434 60.447 58.000 0.022 0.000 1.212 183 F CB -1.042 37.912 39.000 -0.077 0.000 0.975 183 F HN -0.036 nan 8.300 nan 0.000 0.476 184 Q N 0.763 120.602 119.800 0.065 0.000 2.050 184 Q HA -0.200 4.140 4.340 0.000 0.000 0.202 184 Q C 2.494 178.446 176.000 -0.080 0.000 0.980 184 Q CA 2.179 57.971 55.803 -0.018 0.000 0.840 184 Q CB -0.490 28.262 28.738 0.024 0.000 0.898 184 Q HN 0.661 nan 8.270 nan 0.000 0.424 185 R N -0.313 120.183 120.500 -0.008 0.000 2.073 185 R HA 0.019 4.359 4.340 0.000 0.000 0.234 185 R C 2.657 178.927 176.300 -0.051 0.000 1.134 185 R CA 1.743 57.842 56.100 -0.001 0.000 0.952 185 R CB -0.532 29.810 30.300 0.070 0.000 0.850 185 R HN 0.383 nan 8.270 nan 0.000 0.433 186 L N 0.289 121.472 121.223 -0.067 0.000 2.191 186 L HA -0.162 4.178 4.340 0.000 0.000 0.212 186 L C 2.309 179.056 176.870 -0.204 0.000 1.103 186 L CA 0.987 55.752 54.840 -0.125 0.000 0.769 186 L CB -0.267 41.704 42.059 -0.147 0.000 0.908 186 L HN 0.150 nan 8.230 nan 0.000 0.438 187 S N -0.448 115.066 115.700 -0.311 0.000 2.387 187 S HA -0.137 4.333 4.470 0.000 0.000 0.226 187 S C 1.582 176.083 174.600 -0.166 0.000 1.026 187 S CA 1.026 59.038 58.200 -0.313 0.000 0.972 187 S CB -0.097 62.826 63.200 -0.461 0.000 0.814 187 S HN 0.479 nan 8.310 nan 0.000 0.477 188 E N 0.183 120.308 120.200 -0.126 0.000 2.489 188 E HA 0.213 4.563 4.350 0.000 0.000 0.193 188 E C 1.126 177.685 176.600 -0.068 0.000 1.057 188 E CA 0.223 56.577 56.400 -0.077 0.000 0.866 188 E CB 0.029 29.696 29.700 -0.054 0.000 0.916 188 E HN 0.505 nan 8.360 nan 0.000 0.500 189 G N 2.287 111.039 108.800 -0.081 0.000 2.153 189 G HA2 -0.316 3.644 3.960 0.000 0.000 0.252 189 G HA3 -0.316 3.644 3.960 0.000 0.000 0.252 189 G C 0.068 174.932 174.900 -0.061 0.000 0.994 189 G CA 0.183 45.241 45.100 -0.070 0.000 0.698 189 G HN 0.152 nan 8.290 nan 0.000 0.521 190 K N 0.192 120.559 120.400 -0.055 0.000 2.154 190 K HA 0.455 4.775 4.320 0.000 0.000 0.264 190 K C 0.255 176.822 176.600 -0.056 0.000 1.008 190 K CA -0.497 55.760 56.287 -0.051 0.000 0.937 190 K CB 1.296 33.774 32.500 -0.037 0.000 1.002 190 K HN 0.045 nan 8.250 nan 0.000 0.469 191 K N 1.370 121.716 120.400 -0.090 0.000 2.218 191 K HA 0.195 4.515 4.320 0.000 0.000 0.276 191 K C -0.659 175.854 176.600 -0.146 0.000 1.022 191 K CA -0.553 55.658 56.287 -0.126 0.000 0.946 191 K CB 0.495 32.893 32.500 -0.171 0.000 1.000 191 K HN 0.696 nan 8.250 nan 0.000 0.468 192 C N 3.612 122.826 119.300 -0.143 0.000 2.376 192 C HA 0.586 5.046 4.460 0.000 0.000 0.335 192 C C -0.248 174.651 174.990 -0.151 0.000 1.229 192 C CA -1.152 57.823 59.018 -0.071 0.000 1.867 192 C CB -0.277 27.519 27.740 0.094 0.000 2.319 192 C HN 0.823 nan 8.230 nan 0.000 0.515 193 F N 2.013 121.981 119.950 0.030 0.000 2.443 193 F HA 0.421 4.948 4.527 0.000 0.000 0.353 193 F C 0.446 176.271 175.800 0.042 0.000 1.101 193 F CA 0.040 58.047 58.000 0.012 0.000 1.226 193 F CB 0.768 39.793 39.000 0.041 0.000 1.140 193 F HN 0.202 nan 8.300 nan 0.000 0.557 194 V N 3.386 123.417 119.914 0.196 0.000 2.419 194 V HA 0.196 4.316 4.120 0.000 0.000 0.287 194 V C 0.041 176.202 176.094 0.113 0.000 1.017 194 V CA -0.801 61.563 62.300 0.107 0.000 0.844 194 V CB 1.561 33.296 31.823 -0.146 0.000 1.011 194 V HN 0.832 nan 8.190 nan 0.000 0.429 195 T N 3.575 118.206 114.554 0.129 0.000 2.899 195 T HA 0.494 4.844 4.350 0.000 0.000 0.295 195 T C 0.466 175.209 174.700 0.072 0.000 1.033 195 T CA 0.140 62.282 62.100 0.071 0.000 1.084 195 T CB 0.867 69.758 68.868 0.039 0.000 0.979 195 T HN 0.890 nan 8.240 nan 0.000 0.532 196 K N 2.029 122.456 120.400 0.046 0.000 2.187 196 K HA 0.697 5.017 4.320 0.000 0.000 0.242 196 K C -0.004 176.623 176.600 0.045 0.000 1.179 196 K CA -0.079 56.234 56.287 0.044 0.000 1.097 196 K CB -0.449 32.069 32.500 0.030 0.000 1.634 196 K HN 1.060 nan 8.250 nan 0.000 0.335 197 A N 1.453 124.312 122.820 0.064 0.000 2.594 197 A HA 0.884 5.204 4.320 0.000 0.000 0.291 197 A C -0.843 176.793 177.584 0.087 0.000 1.105 197 A CA -0.942 51.133 52.037 0.063 0.000 0.694 197 A CB 1.297 20.334 19.000 0.061 0.000 1.291 197 A HN 0.569 nan 8.150 nan 0.000 0.410 198 R N 0.855 121.398 120.500 0.072 0.000 2.534 198 R HA 0.731 5.071 4.340 0.000 0.000 0.301 198 R C -0.922 175.418 176.300 0.067 0.000 0.961 198 R CA -0.881 55.270 56.100 0.086 0.000 0.871 198 R CB 1.975 32.306 30.300 0.053 0.000 1.170 198 R HN 0.638 nan 8.270 nan 0.000 0.446 199 R N 0.844 121.411 120.500 0.110 0.000 2.836 199 R HA 0.254 4.594 4.340 0.000 0.000 0.269 199 R C -1.185 175.041 176.300 -0.124 0.000 1.010 199 R CA -1.124 54.950 56.100 -0.044 0.000 0.930 199 R CB 1.628 31.854 30.300 -0.122 0.000 1.218 199 R HN 0.565 nan 8.270 nan 0.000 0.473 200 D N 0.739 120.948 120.400 -0.319 0.000 2.249 200 D HA 0.376 5.016 4.640 0.000 0.000 0.246 200 D C -1.042 174.927 176.300 -0.551 0.000 1.114 200 D CA 0.013 53.843 54.000 -0.283 0.000 0.854 200 D CB 0.351 41.027 40.800 -0.207 0.000 1.132 200 D HN 0.161 nan 8.370 nan 0.000 0.461 201 F N 2.436 122.376 119.950 -0.016 0.000 2.520 201 F HA 0.517 5.044 4.527 0.000 0.000 0.322 201 F C -0.202 175.612 175.800 0.024 0.000 1.103 201 F CA -0.990 57.020 58.000 0.016 0.000 0.926 201 F CB 2.040 41.060 39.000 0.032 0.000 1.154 201 F HN 0.007 nan 8.300 nan 0.000 0.453 202 V N 3.828 123.877 119.914 0.225 0.000 2.638 202 V HA 0.294 4.414 4.120 0.000 0.000 0.306 202 V C -0.796 175.478 176.094 0.300 0.000 1.052 202 V CA -0.934 61.508 62.300 0.237 0.000 0.885 202 V CB 2.012 33.974 31.823 0.232 0.000 0.999 202 V HN 0.521 nan 8.190 nan 0.000 0.424 203 F N 4.419 124.441 119.950 0.121 0.000 2.495 203 F HA 0.203 4.730 4.527 0.000 0.000 0.365 203 F C 1.207 176.979 175.800 -0.048 0.000 1.090 203 F CA 0.282 58.293 58.000 0.020 0.000 1.235 203 F CB 1.482 40.491 39.000 0.015 0.000 1.119 203 F HN 0.303 nan 8.300 nan 0.000 0.562 204 V N 7.027 126.764 119.914 -0.296 0.000 2.469 204 V HA -0.280 3.841 4.120 0.000 0.000 0.251 204 V C 2.128 177.777 176.094 -0.741 0.000 1.064 204 V CA 2.364 64.347 62.300 -0.528 0.000 1.066 204 V CB -0.378 31.054 31.823 -0.652 0.000 0.667 204 V HN 0.863 nan 8.190 nan 0.000 0.461 205 K N -0.489 119.184 120.400 -1.211 0.000 2.155 205 K HA -0.112 4.208 4.320 0.000 0.000 0.203 205 K C 1.811 178.149 176.600 -0.436 0.000 1.052 205 K CA 1.490 57.254 56.287 -0.872 0.000 0.948 205 K CB -0.267 31.623 32.500 -1.017 0.000 0.728 205 K HN 0.517 nan 8.250 nan 0.000 0.448 206 D N 1.252 121.494 120.400 -0.263 0.000 2.117 206 D HA -0.162 4.478 4.640 0.000 0.000 0.197 206 D C 1.836 178.070 176.300 -0.110 0.000 0.987 206 D CA 0.810 54.781 54.000 -0.048 0.000 0.829 206 D CB -0.203 40.690 40.800 0.155 0.000 0.961 206 D HN 0.040 nan 8.370 nan 0.000 0.460 207 L N 0.926 122.008 121.223 -0.235 0.000 2.093 207 L HA 0.001 4.341 4.340 0.000 0.000 0.208 207 L C 2.089 178.615 176.870 -0.574 0.000 1.085 207 L CA 1.597 56.009 54.840 -0.714 0.000 0.755 207 L CB -0.802 40.946 42.059 -0.519 0.000 0.904 207 L HN -0.030 nan 8.230 nan 0.000 0.435 208 A N 0.708 123.308 122.820 -0.368 0.000 1.902 208 A HA -0.234 4.086 4.320 0.000 0.000 0.217 208 A C 2.396 179.868 177.584 -0.186 0.000 1.181 208 A CA 1.924 53.815 52.037 -0.243 0.000 0.623 208 A CB -0.653 18.216 19.000 -0.218 0.000 0.818 208 A HN 0.665 nan 8.150 nan 0.000 0.443 209 R N -0.765 119.620 120.500 -0.191 0.000 2.153 209 R HA 0.221 4.561 4.340 0.000 0.000 0.218 209 R C 2.068 178.305 176.300 -0.106 0.000 1.072 209 R CA 1.182 57.211 56.100 -0.120 0.000 0.990 209 R CB -0.550 29.695 30.300 -0.092 0.000 0.889 209 R HN 0.295 nan 8.270 nan 0.000 0.452 210 A N 1.380 124.066 122.820 -0.223 0.000 1.969 210 A HA -0.072 4.248 4.320 0.000 0.000 0.218 210 A C 2.073 179.591 177.584 -0.110 0.000 1.169 210 A CA 1.712 53.604 52.037 -0.242 0.000 0.635 210 A CB -0.742 17.864 19.000 -0.657 0.000 0.810 210 A HN 0.409 nan 8.150 nan 0.000 0.445 211 T N -0.275 114.184 114.554 -0.157 0.000 2.777 211 T HA -0.112 4.238 4.350 0.000 0.000 0.266 211 T C 1.878 176.654 174.700 0.126 0.000 1.040 211 T CA 1.526 63.706 62.100 0.132 0.000 1.141 211 T CB -0.415 68.551 68.868 0.164 0.000 0.868 211 T HN 0.165 nan 8.240 nan 0.000 0.444 212 V N 1.658 121.601 119.914 0.048 0.000 2.332 212 V HA -0.224 3.896 4.120 0.000 0.000 0.248 212 V C 2.605 178.740 176.094 0.068 0.000 1.055 212 V CA 1.704 64.028 62.300 0.040 0.000 1.038 212 V CB -0.597 31.227 31.823 0.002 0.000 0.651 212 V HN 0.410 nan 8.190 nan 0.000 0.450 213 R N 0.046 120.608 120.500 0.103 0.000 2.096 213 R HA -0.104 4.236 4.340 0.000 0.000 0.235 213 R C 2.452 178.839 176.300 0.146 0.000 1.127 213 R CA 1.414 57.591 56.100 0.128 0.000 0.968 213 R CB -0.598 29.823 30.300 0.202 0.000 0.861 213 R HN 0.545 nan 8.270 nan 0.000 0.440 214 A N 0.791 123.769 122.820 0.264 0.000 1.902 214 A HA -0.120 4.200 4.320 0.000 0.000 0.217 214 A C 2.363 180.002 177.584 0.092 0.000 1.181 214 A CA 1.363 53.518 52.037 0.196 0.000 0.623 214 A CB -0.616 18.542 19.000 0.263 0.000 0.818 214 A HN 0.115 nan 8.150 nan 0.000 0.443 215 V N 0.829 120.801 119.914 0.097 0.000 2.324 215 V HA -0.262 3.858 4.120 0.000 0.000 0.250 215 V C 1.809 177.933 176.094 0.049 0.000 1.060 215 V CA 2.393 64.733 62.300 0.067 0.000 1.042 215 V CB -0.759 31.096 31.823 0.054 0.000 0.650 215 V HN 0.505 nan 8.190 nan 0.000 0.450 216 D N -0.428 119.996 120.400 0.040 0.000 2.378 216 D HA 0.130 4.770 4.640 0.000 0.000 0.227 216 D C 1.687 177.995 176.300 0.013 0.000 1.012 216 D CA 1.183 55.199 54.000 0.027 0.000 0.905 216 D CB 0.365 41.177 40.800 0.020 0.000 0.895 216 D HN 0.580 nan 8.370 nan 0.000 0.532 217 G N -0.490 108.308 108.800 -0.003 0.000 2.184 217 G HA2 -0.247 3.713 3.960 0.000 0.000 0.206 217 G HA3 -0.247 3.713 3.960 0.000 0.000 0.206 217 G C 0.292 175.095 174.900 -0.161 0.000 0.995 217 G CA 0.013 45.091 45.100 -0.037 0.000 0.651 217 G HN 0.234 nan 8.290 nan 0.000 0.511 218 V N 1.358 121.152 119.914 -0.200 0.000 2.521 218 V HA 0.591 4.712 4.120 0.000 0.000 0.286 218 V C 1.210 176.929 176.094 -0.626 0.000 1.034 218 V CA 0.938 62.980 62.300 -0.431 0.000 1.045 218 V CB 0.405 31.946 31.823 -0.470 0.000 0.974 218 V HN 2.029 nan 8.190 nan 0.000 0.480 219 G N 4.102 112.439 108.800 -0.772 0.000 2.692 219 G HA2 -0.065 3.895 3.960 0.000 0.000 0.686 219 G HA3 -0.065 3.895 3.960 0.000 0.000 0.686 219 G C -1.003 173.508 174.900 -0.648 0.000 1.243 219 G CA -0.794 43.940 45.100 -0.611 0.000 0.782 219 G HN 0.977 nan 8.290 nan 0.000 0.625 220 H N 0.032 119.195 119.070 0.155 0.000 2.947 220 H HA 0.657 5.213 4.556 0.000 0.000 0.354 220 H C 0.714 175.930 175.328 -0.187 0.000 1.085 220 H CA 0.616 56.615 56.048 -0.083 0.000 1.253 220 H CB 1.206 30.889 29.762 -0.132 0.000 1.757 220 H HN 2.418 nan 8.280 nan 0.000 0.523 221 G N 1.194 109.702 108.800 -0.486 0.000 2.615 221 G HA2 0.049 4.009 3.960 0.000 0.000 0.218 221 G HA3 0.049 4.009 3.960 0.000 0.000 0.218 221 G C -0.497 174.272 174.900 -0.218 0.000 1.339 221 G CA -0.347 44.383 45.100 -0.616 0.000 0.884 221 G HN 0.850 nan 8.290 nan 0.000 0.559 222 A N -0.442 122.302 122.820 -0.126 0.000 2.363 222 A HA 0.752 5.072 4.320 0.000 0.000 0.270 222 A C -0.650 176.706 177.584 -0.381 0.000 1.121 222 A CA 0.252 52.253 52.037 -0.060 0.000 0.800 222 A CB 0.304 19.336 19.000 0.054 0.000 1.052 222 A HN 1.315 nan 8.150 nan 0.000 0.493 223 Y N -0.437 119.893 120.300 0.050 0.000 2.512 223 Y HA 0.366 4.916 4.550 0.000 0.000 0.348 223 Y C 0.062 176.090 175.900 0.214 0.000 0.990 223 Y CA -0.498 57.669 58.100 0.111 0.000 1.033 223 Y CB 1.911 40.523 38.460 0.254 0.000 1.259 223 Y HN 0.758 nan 8.280 nan 0.000 0.461 224 H N 2.295 121.594 119.070 0.382 0.000 2.705 224 H HA 0.172 4.728 4.556 -0.000 0.000 0.291 224 H C -1.154 174.368 175.328 0.324 0.000 1.085 224 H CA -0.503 55.724 56.048 0.297 0.000 1.357 224 H CB 0.547 30.416 29.762 0.179 0.000 1.419 224 H HN 0.451 nan 8.280 nan 0.000 0.462 225 F N 3.955 124.096 119.950 0.317 0.000 2.462 225 F HA 0.241 4.768 4.527 -0.000 0.000 0.354 225 F C -0.080 175.780 175.800 0.100 0.000 1.192 225 F CA 0.001 58.099 58.000 0.163 0.000 1.173 225 F CB 0.156 39.139 39.000 -0.029 0.000 1.402 225 F HN 0.328 nan 8.300 nan 0.000 0.595 226 S N 2.118 117.676 115.700 -0.236 0.000 2.550 226 S HA 0.285 4.755 4.470 0.000 0.000 0.270 226 S C 0.561 174.756 174.600 -0.675 0.000 1.145 226 S CA -0.089 57.894 58.200 -0.361 0.000 0.852 226 S CB 1.225 64.323 63.200 -0.170 0.000 1.119 226 S HN 0.570 nan 8.310 nan 0.000 0.465 227 S N 2.066 117.119 115.700 -1.078 0.000 2.481 227 S HA 0.245 4.715 4.470 0.000 0.000 0.231 227 S C 1.589 175.942 174.600 -0.411 0.000 0.996 227 S CA 1.276 58.824 58.200 -1.087 0.000 0.942 227 S CB -0.510 62.075 63.200 -1.025 0.000 0.768 227 S HN 2.297 nan 8.310 nan 0.000 0.520 228 G N 0.782 109.409 108.800 -0.288 0.000 2.199 228 G HA2 -0.261 3.699 3.960 0.000 0.000 0.254 228 G HA3 -0.261 3.699 3.960 0.000 0.000 0.254 228 G C 0.305 175.130 174.900 -0.125 0.000 0.982 228 G CA 0.567 45.580 45.100 -0.145 0.000 0.632 228 G HN 1.288 nan 8.290 nan 0.000 0.529 229 T N -0.878 113.581 114.554 -0.158 0.000 2.936 229 T HA 0.672 5.022 4.350 0.000 0.000 0.282 229 T C -0.478 174.170 174.700 -0.087 0.000 1.003 229 T CA 0.337 62.377 62.100 -0.101 0.000 1.005 229 T CB 2.490 71.307 68.868 -0.086 0.000 1.097 229 T HN 0.645 nan 8.240 nan 0.000 0.532 230 D N -0.938 119.439 120.400 -0.039 0.000 2.531 230 D HA 0.609 5.249 4.640 0.000 0.000 0.244 230 D C -1.259 175.072 176.300 0.053 0.000 1.090 230 D CA -0.995 53.004 54.000 -0.002 0.000 0.989 230 D CB 1.456 42.248 40.800 -0.013 0.000 1.433 230 D HN 0.545 nan 8.370 nan 0.000 0.492 231 V N -0.285 119.709 119.914 0.134 0.000 2.769 231 V HA 0.731 4.851 4.120 0.000 0.000 0.312 231 V C -0.337 175.860 176.094 0.172 0.000 1.061 231 V CA -0.734 61.657 62.300 0.153 0.000 0.931 231 V CB 1.548 33.484 31.823 0.188 0.000 1.010 231 V HN 0.990 nan 8.190 nan 0.000 0.433 232 A N 5.371 128.262 122.820 0.119 0.000 2.425 232 A HA 0.364 4.684 4.320 0.000 0.000 0.249 232 A C 1.140 178.814 177.584 0.149 0.000 1.084 232 A CA -0.268 51.841 52.037 0.120 0.000 0.781 232 A CB 0.114 19.163 19.000 0.082 0.000 1.019 232 A HN 0.749 nan 8.150 nan 0.000 0.490 233 I N 2.644 123.323 120.570 0.182 0.000 2.264 233 I HA -0.275 3.895 4.170 0.000 0.000 0.248 233 I C 2.951 179.182 176.117 0.190 0.000 1.111 233 I CA 2.256 63.693 61.300 0.228 0.000 1.382 233 I CB -1.852 36.307 38.000 0.266 0.000 1.060 233 I HN 0.875 nan 8.210 nan 0.000 0.418 234 K N 1.033 121.510 120.400 0.127 0.000 2.074 234 K HA -0.220 4.100 4.320 0.000 0.000 0.209 234 K C 1.924 178.599 176.600 0.125 0.000 1.048 234 K CA 1.919 58.271 56.287 0.108 0.000 0.926 234 K CB -1.121 31.426 32.500 0.078 0.000 0.713 234 K HN 0.584 nan 8.250 nan 0.000 0.444 235 E N -0.299 119.954 120.200 0.089 0.000 2.106 235 E HA -0.079 4.271 4.350 0.000 0.000 0.192 235 E C 2.148 178.764 176.600 0.026 0.000 0.984 235 E CA 0.945 57.378 56.400 0.054 0.000 0.806 235 E CB -0.168 29.556 29.700 0.040 0.000 0.750 235 E HN 0.367 nan 8.360 nan 0.000 0.458 236 L N 0.491 121.726 121.223 0.020 0.000 1.994 236 L HA -0.216 4.124 4.340 0.000 0.000 0.208 236 L C 2.341 179.230 176.870 0.031 0.000 1.071 236 L CA 1.724 56.545 54.840 -0.030 0.000 0.745 236 L CB -0.642 41.342 42.059 -0.125 0.000 0.892 236 L HN 0.120 nan 8.230 nan 0.000 0.431 237 Y N 0.526 120.742 120.300 -0.139 0.000 2.114 237 Y HA -0.327 4.223 4.550 0.000 0.000 0.282 237 Y C 2.286 178.057 175.900 -0.215 0.000 1.165 237 Y CA 2.229 60.044 58.100 -0.474 0.000 1.148 237 Y CB -0.491 37.535 38.460 -0.724 0.000 0.972 237 Y HN 0.339 nan 8.280 nan 0.000 0.504 238 D N 0.142 120.519 120.400 -0.037 0.000 2.133 238 D HA -0.229 4.411 4.640 0.000 0.000 0.195 238 D C 2.303 178.553 176.300 -0.083 0.000 0.997 238 D CA 1.649 55.640 54.000 -0.014 0.000 0.840 238 D CB -0.698 40.158 40.800 0.092 0.000 0.947 238 D HN 0.511 nan 8.370 nan 0.000 0.452 239 A N 0.419 123.198 122.820 -0.069 0.000 1.933 239 A HA -0.145 4.176 4.320 0.000 0.000 0.218 239 A C 2.540 180.083 177.584 -0.068 0.000 1.175 239 A CA 1.316 53.317 52.037 -0.060 0.000 0.628 239 A CB -0.678 18.289 19.000 -0.056 0.000 0.814 239 A HN 0.162 nan 8.150 nan 0.000 0.444 240 V N 0.265 120.119 119.914 -0.099 0.000 2.307 240 V HA -0.242 3.878 4.120 0.000 0.000 0.245 240 V C 2.773 178.795 176.094 -0.120 0.000 1.045 240 V CA 2.006 64.276 62.300 -0.049 0.000 1.024 240 V CB -1.010 30.820 31.823 0.012 0.000 0.651 240 V HN 0.616 nan 8.190 nan 0.000 0.449 241 V N -0.828 118.897 119.914 -0.315 0.000 2.407 241 V HA -0.267 3.853 4.120 0.000 0.000 0.248 241 V C 2.232 178.262 176.094 -0.107 0.000 1.055 241 V CA 2.502 64.633 62.300 -0.282 0.000 1.049 241 V CB -0.749 30.797 31.823 -0.462 0.000 0.662 241 V HN 0.620 nan 8.190 nan 0.000 0.455 242 E N 0.957 121.118 120.200 -0.066 0.000 2.051 242 E HA -0.150 4.200 4.350 0.000 0.000 0.192 242 E C 2.201 178.797 176.600 -0.007 0.000 0.991 242 E CA 1.679 58.068 56.400 -0.018 0.000 0.799 242 E CB -0.479 29.212 29.700 -0.015 0.000 0.748 242 E HN 0.735 nan 8.360 nan 0.000 0.449 243 A N 0.208 123.028 122.820 -0.001 0.000 2.014 243 A HA -0.086 4.234 4.320 0.000 0.000 0.218 243 A C 2.086 179.705 177.584 0.059 0.000 1.163 243 A CA 1.032 53.085 52.037 0.026 0.000 0.652 243 A CB -0.345 18.674 19.000 0.033 0.000 0.808 243 A HN 0.298 nan 8.150 nan 0.000 0.449 244 M N -1.319 118.318 119.600 0.062 0.000 2.460 244 M HA 0.113 4.593 4.480 0.000 0.000 0.263 244 M C 0.985 177.309 176.300 0.040 0.000 1.071 244 M CA 0.817 56.169 55.300 0.085 0.000 1.096 244 M CB -0.263 32.361 32.600 0.041 0.000 1.408 244 M HN 0.651 nan 8.290 nan 0.000 0.463 245 A N 1.515 124.345 122.820 0.018 0.000 2.546 245 A HA -0.163 4.157 4.320 0.000 0.000 0.295 245 A C -0.313 177.270 177.584 -0.001 0.000 1.455 245 A CA 0.247 52.291 52.037 0.012 0.000 0.730 245 A CB -2.251 16.762 19.000 0.022 0.000 1.111 245 A HN 0.469 nan 8.150 nan 0.000 0.411 246 L N 1.664 122.879 121.223 -0.015 0.000 2.325 246 L HA 0.492 4.832 4.340 0.000 0.000 0.279 246 L C -0.672 176.190 176.870 -0.013 0.000 1.054 246 L CA -1.663 53.159 54.840 -0.030 0.000 0.804 246 L CB 1.261 43.279 42.059 -0.067 0.000 1.200 246 L HN 0.447 nan 8.230 nan 0.000 0.436 247 P HA 0.119 nan 4.420 nan 0.000 0.259 247 P C 0.269 177.570 177.300 0.002 0.000 1.480 247 P CA 0.177 63.274 63.100 -0.004 0.000 0.842 247 P CB 0.807 32.502 31.700 -0.009 0.000 1.513 248 S N -1.061 114.641 115.700 0.004 0.000 2.998 248 S HA 0.070 4.540 4.470 0.000 0.000 0.208 248 S C -0.165 174.475 174.600 0.067 0.000 0.876 248 S CA -0.324 57.874 58.200 -0.002 0.000 0.836 248 S CB -0.822 62.337 63.200 -0.068 0.000 0.817 248 S HN 0.167 nan 8.310 nan 0.000 0.631 249 Y N 3.435 123.722 120.300 -0.023 0.000 2.726 249 Y HA -0.142 4.408 4.550 0.000 0.000 0.158 249 Y C -2.740 173.165 175.900 0.007 0.000 1.694 249 Y CA -0.866 57.227 58.100 -0.012 0.000 1.218 249 Y CB -0.638 37.819 38.460 -0.005 0.000 1.830 249 Y HN 0.108 nan 8.280 nan 0.000 0.292 250 P HA 0.346 nan 4.420 nan 0.000 0.288 250 P C -0.609 176.426 177.300 -0.443 0.000 1.363 250 P CA 0.467 63.355 63.100 -0.354 0.000 0.837 250 P CB 0.758 32.326 31.700 -0.222 0.000 0.981 251 E N 5.755 125.878 120.200 -0.128 0.000 2.417 251 E HA 0.238 4.588 4.350 0.000 0.000 0.261 251 E C -1.995 174.558 176.600 -0.078 0.000 1.000 251 E CA -1.322 55.116 56.400 0.063 0.000 0.919 251 E CB -1.003 28.792 29.700 0.157 0.000 0.955 251 E HN 0.409 nan 8.360 nan 0.000 0.455 252 P HA 0.326 nan 4.420 nan 0.000 0.282 252 P C -0.649 176.546 177.300 -0.174 0.000 1.287 252 P CA -0.456 62.445 63.100 -0.332 0.000 0.792 252 P CB 0.784 32.033 31.700 -0.751 0.000 1.163 253 E N -0.025 120.077 120.200 -0.163 0.000 1.963 253 E HA 0.422 4.772 4.350 0.000 0.000 0.274 253 E C 0.017 176.682 176.600 0.108 0.000 1.061 253 E CA -0.393 55.989 56.400 -0.031 0.000 0.847 253 E CB -1.282 28.339 29.700 -0.131 0.000 1.083 253 E HN 0.446 nan 8.360 nan 0.000 0.402 254 I N 3.414 124.019 120.570 0.058 0.000 2.775 254 I HA 0.292 4.462 4.170 0.000 0.000 0.290 254 I C 0.399 176.581 176.117 0.108 0.000 1.203 254 I CA 0.325 61.666 61.300 0.068 0.000 1.433 254 I CB 0.208 38.230 38.000 0.038 0.000 1.354 254 I HN 0.674 nan 8.210 nan 0.000 0.579 255 R N 4.264 124.813 120.500 0.081 0.000 2.575 255 R HA 0.642 4.982 4.340 0.000 0.000 0.293 255 R C -0.060 176.232 176.300 -0.013 0.000 0.983 255 R CA 0.288 56.397 56.100 0.016 0.000 0.887 255 R CB 1.248 31.507 30.300 -0.068 0.000 1.184 255 R HN 1.110 nan 8.270 nan 0.000 0.445 256 E N 2.537 122.722 120.200 -0.025 0.000 2.374 256 E HA 0.522 4.872 4.350 0.000 0.000 0.260 256 E C 0.017 176.599 176.600 -0.030 0.000 1.101 256 E CA 0.133 56.523 56.400 -0.016 0.000 0.907 256 E CB 0.372 30.067 29.700 -0.010 0.000 1.014 256 E HN 0.707 nan 8.360 nan 0.000 0.427 257 L N 0.103 121.318 121.223 -0.014 0.000 2.456 257 L HA 0.743 5.083 4.340 0.000 0.000 0.272 257 L C 1.004 177.862 176.870 -0.021 0.000 1.189 257 L CA 0.381 55.212 54.840 -0.014 0.000 0.846 257 L CB 0.358 42.417 42.059 -0.000 0.000 1.111 257 L HN 1.326 nan 8.230 nan 0.000 0.475 263 P HA 0.078 nan 4.420 nan 0.000 0.219 263 P C 0.514 177.821 177.300 0.012 0.000 1.150 263 P CA 1.542 64.649 63.100 0.011 0.000 0.814 263 P CB 0.351 32.057 31.700 0.010 0.000 0.787 264 S N -0.843 114.859 115.700 0.002 0.000 2.548 264 S HA 0.576 5.046 4.470 0.000 0.000 0.276 264 S C -1.384 173.201 174.600 -0.024 0.000 1.129 264 S CA -0.746 57.451 58.200 -0.005 0.000 0.931 264 S CB 0.502 63.700 63.200 -0.004 0.000 1.068 264 S HN -0.138 nan 8.310 nan 0.000 0.480 265 I N 5.106 125.651 120.570 -0.042 0.000 2.495 265 I HA 0.352 4.522 4.170 0.000 0.000 0.277 265 I C -0.841 175.220 176.117 -0.093 0.000 1.045 265 I CA -0.394 60.864 61.300 -0.070 0.000 1.135 265 I CB 1.171 39.123 38.000 -0.079 0.000 1.241 265 I HN 0.434 nan 8.210 nan 0.000 0.469 266 L N 6.378 127.548 121.223 -0.089 0.000 2.292 266 L HA 0.460 4.800 4.340 0.000 0.000 0.284 266 L C -0.244 176.538 176.870 -0.146 0.000 1.065 266 L CA -0.544 54.236 54.840 -0.101 0.000 0.806 266 L CB 1.079 43.097 42.059 -0.069 0.000 1.175 266 L HN 0.407 nan 8.230 nan 0.000 0.431 267 L N 2.762 123.877 121.223 -0.180 0.000 2.276 267 L HA 0.217 4.557 4.340 0.000 0.000 0.286 267 L C 0.006 176.818 176.870 -0.097 0.000 1.061 267 L CA -0.573 54.101 54.840 -0.277 0.000 0.807 267 L CB 1.238 43.074 42.059 -0.372 0.000 1.177 267 L HN 0.541 nan 8.230 nan 0.000 0.429 268 D N 6.095 126.508 120.400 0.023 0.000 2.346 268 D HA 0.085 4.725 4.640 0.000 0.000 0.260 268 D C -1.712 174.736 176.300 0.248 0.000 1.252 268 D CA -1.517 52.562 54.000 0.133 0.000 0.895 268 D CB 1.080 41.953 40.800 0.122 0.000 1.097 268 D HN 0.230 nan 8.370 nan 0.000 0.489 269 P HA 0.015 nan 4.420 nan 0.000 0.261 269 P C 0.908 178.302 177.300 0.157 0.000 1.352 269 P CA -0.003 63.191 63.100 0.157 0.000 0.891 269 P CB 0.138 31.874 31.700 0.060 0.000 1.383 270 S N 0.998 116.775 115.700 0.129 0.000 2.374 270 S HA -0.227 4.243 4.470 0.000 0.000 0.227 270 S C 2.195 176.882 174.600 0.145 0.000 1.037 270 S CA 0.947 59.214 58.200 0.112 0.000 1.024 270 S CB -1.064 62.183 63.200 0.079 0.000 0.861 270 S HN 0.112 nan 8.310 nan 0.000 0.456 271 R N 0.698 121.295 120.500 0.162 0.000 2.148 271 R HA -0.014 4.326 4.340 0.000 0.000 0.223 271 R C 1.964 178.532 176.300 0.446 0.000 1.088 271 R CA 1.555 57.786 56.100 0.220 0.000 0.985 271 R CB -0.551 29.801 30.300 0.087 0.000 0.880 271 R HN 0.559 nan 8.270 nan 0.000 0.451 272 T N 0.795 115.627 114.554 0.464 0.000 2.812 272 T HA -0.012 4.338 4.350 0.000 0.000 0.264 272 T C 1.771 176.686 174.700 0.359 0.000 1.042 272 T CA 1.060 63.464 62.100 0.506 0.000 1.140 272 T CB -0.025 69.066 68.868 0.372 0.000 0.870 272 T HN 0.159 nan 8.240 nan 0.000 0.445 273 I N 1.222 121.939 120.570 0.245 0.000 2.226 273 I HA -0.219 3.951 4.170 0.000 0.000 0.245 273 I C 2.902 179.113 176.117 0.158 0.000 1.100 273 I CA 1.287 62.695 61.300 0.179 0.000 1.374 273 I CB -0.456 37.623 38.000 0.132 0.000 1.057 273 I HN 0.289 nan 8.210 nan 0.000 0.413 274 Q N 0.820 120.717 119.800 0.162 0.000 2.045 274 Q HA -0.276 4.064 4.340 0.000 0.000 0.206 274 Q C 1.401 177.462 176.000 0.101 0.000 0.991 274 Q CA 2.275 58.154 55.803 0.125 0.000 0.851 274 Q CB 0.065 28.883 28.738 0.132 0.000 0.911 274 Q HN 0.482 nan 8.270 nan 0.000 0.418 275 D N -1.375 119.106 120.400 0.135 0.000 2.324 275 D HA 0.016 4.656 4.640 0.000 0.000 0.212 275 D C 1.062 177.209 176.300 -0.254 0.000 0.984 275 D CA 0.545 54.512 54.000 -0.054 0.000 0.885 275 D CB 0.079 40.843 40.800 -0.060 0.000 0.996 275 D HN 0.231 nan 8.370 nan 0.000 0.505 276 F N 0.525 120.464 119.950 -0.018 0.000 2.749 276 F HA 0.353 4.880 4.527 -0.000 0.000 0.300 276 F C 1.542 177.341 175.800 -0.002 0.000 1.103 276 F CA 0.314 58.302 58.000 -0.019 0.000 1.342 276 F CB 0.467 39.473 39.000 0.010 0.000 1.098 276 F HN -0.077 nan 8.300 nan 0.000 0.586 277 G N 0.289 109.175 108.800 0.143 0.000 2.796 277 G HA2 0.067 4.027 3.960 0.000 0.000 0.571 277 G HA3 0.067 4.027 3.960 0.000 0.000 0.571 277 G C -0.181 174.775 174.900 0.094 0.000 1.370 277 G CA -0.570 44.584 45.100 0.090 0.000 0.856 277 G HN 0.403 nan 8.290 nan 0.000 0.538 278 K N -0.157 120.281 120.400 0.063 0.000 2.228 278 K HA 0.646 4.966 4.320 0.000 0.000 0.284 278 K C 0.725 177.334 176.600 0.015 0.000 1.088 278 K CA 0.321 56.643 56.287 0.059 0.000 0.941 278 K CB -0.194 32.338 32.500 0.053 0.000 1.158 278 K HN 0.798 nan 8.250 nan 0.000 0.438 279 I N 1.946 122.495 120.570 -0.036 0.000 2.575 279 I HA 0.300 4.470 4.170 0.000 0.000 0.285 279 I C 1.190 177.161 176.117 -0.243 0.000 1.085 279 I CA -0.215 60.938 61.300 -0.245 0.000 1.403 279 I CB 1.663 39.293 38.000 -0.617 0.000 1.409 279 I HN 0.736 nan 8.210 nan 0.000 0.557 280 E N 6.893 126.956 120.200 -0.229 0.000 2.046 280 E HA 0.378 4.728 4.350 0.000 0.000 0.279 280 E C -1.036 175.456 176.600 -0.181 0.000 0.989 280 E CA -0.510 55.831 56.400 -0.098 0.000 0.798 280 E CB 0.356 30.032 29.700 -0.040 0.000 1.086 280 E HN 0.364 nan 8.360 nan 0.000 0.399 281 F N 1.586 121.532 119.950 -0.006 0.000 2.427 281 F HA 0.272 4.799 4.527 -0.000 0.000 0.352 281 F C 1.446 177.263 175.800 0.028 0.000 1.100 281 F CA -0.314 57.691 58.000 0.009 0.000 1.191 281 F CB 1.758 40.740 39.000 -0.029 0.000 1.128 281 F HN 0.333 nan 8.300 nan 0.000 0.533 282 T N 5.111 119.798 114.554 0.223 0.000 2.934 282 T HA 0.082 4.432 4.350 0.000 0.000 0.306 282 T C -2.197 172.538 174.700 0.059 0.000 1.042 282 T CA -0.775 61.399 62.100 0.124 0.000 1.145 282 T CB 0.057 69.022 68.868 0.160 0.000 0.982 282 T HN 0.230 nan 8.240 nan 0.000 0.544 283 P HA 0.118 nan 4.420 nan 0.000 0.269 283 P C 0.958 178.213 177.300 -0.075 0.000 1.209 283 P CA -0.578 62.511 63.100 -0.018 0.000 0.776 283 P CB 0.449 32.136 31.700 -0.023 0.000 0.876 284 L N 3.618 124.810 121.223 -0.051 0.000 2.043 284 L HA -0.278 4.062 4.340 0.000 0.000 0.212 284 L C 2.446 179.248 176.870 -0.112 0.000 1.075 284 L CA 2.924 57.720 54.840 -0.073 0.000 0.752 284 L CB -1.503 40.533 42.059 -0.039 0.000 0.891 284 L HN 0.399 nan 8.230 nan 0.000 0.432 285 K N -0.419 119.927 120.400 -0.090 0.000 2.057 285 K HA -0.222 4.098 4.320 0.000 0.000 0.207 285 K C 2.127 178.649 176.600 -0.130 0.000 1.049 285 K CA 1.778 58.011 56.287 -0.089 0.000 0.931 285 K CB -1.020 31.444 32.500 -0.059 0.000 0.714 285 K HN 0.708 nan 8.250 nan 0.000 0.440 286 E N -0.176 119.925 120.200 -0.164 0.000 2.072 286 E HA -0.131 4.219 4.350 0.000 0.000 0.190 286 E C 2.201 178.553 176.600 -0.414 0.000 0.982 286 E CA 1.466 57.735 56.400 -0.218 0.000 0.803 286 E CB -0.113 29.479 29.700 -0.180 0.000 0.755 286 E HN 0.529 nan 8.360 nan 0.000 0.453 287 T N 0.462 114.665 114.554 -0.585 0.000 2.665 287 T HA -0.156 4.194 4.350 0.000 0.000 0.268 287 T C 1.868 176.309 174.700 -0.432 0.000 1.035 287 T CA 1.594 63.155 62.100 -0.899 0.000 1.151 287 T CB -0.186 68.343 68.868 -0.565 0.000 0.862 287 T HN 0.047 nan 8.240 nan 0.000 0.438 288 V N 1.407 121.175 119.914 -0.242 0.000 2.548 288 V HA -0.042 4.078 4.120 0.000 0.000 0.249 288 V C 2.831 178.867 176.094 -0.098 0.000 1.055 288 V CA 1.283 63.510 62.300 -0.120 0.000 1.065 288 V CB -1.181 30.600 31.823 -0.070 0.000 0.681 288 V HN 0.509 nan 8.190 nan 0.000 0.462 289 A N 0.468 123.219 122.820 -0.115 0.000 1.877 289 A HA -0.145 4.175 4.320 0.000 0.000 0.216 289 A C 2.444 179.983 177.584 -0.074 0.000 1.186 289 A CA 2.182 54.176 52.037 -0.072 0.000 0.620 289 A CB -0.806 18.154 19.000 -0.066 0.000 0.822 289 A HN 0.555 nan 8.150 nan 0.000 0.443 290 A N -0.239 122.517 122.820 -0.107 0.000 1.902 290 A HA 0.169 4.489 4.320 0.000 0.000 0.217 290 A C 2.508 180.037 177.584 -0.092 0.000 1.181 290 A CA 2.095 54.107 52.037 -0.042 0.000 0.623 290 A CB -1.013 18.023 19.000 0.060 0.000 0.818 290 A HN 1.066 nan 8.150 nan 0.000 0.443 291 A N -0.575 122.140 122.820 -0.174 0.000 1.877 291 A HA -0.024 4.296 4.320 0.000 0.000 0.216 291 A C 2.240 179.406 177.584 -0.697 0.000 1.186 291 A CA 1.873 53.659 52.037 -0.418 0.000 0.620 291 A CB -0.951 17.880 19.000 -0.282 0.000 0.822 291 A HN 0.394 nan 8.150 nan 0.000 0.443 292 V N -0.192 119.546 119.914 -0.293 0.000 2.358 292 V HA -0.214 3.906 4.120 0.000 0.000 0.246 292 V C 3.045 179.075 176.094 -0.106 0.000 1.047 292 V CA 1.808 64.036 62.300 -0.121 0.000 1.035 292 V CB -1.180 30.715 31.823 0.119 0.000 0.658 292 V HN 0.615 nan 8.190 nan 0.000 0.452 293 A N -0.872 121.915 122.820 -0.055 0.000 1.978 293 A HA -0.289 4.031 4.320 0.000 0.000 0.220 293 A C 2.142 179.732 177.584 0.011 0.000 1.170 293 A CA 2.197 54.235 52.037 0.002 0.000 0.636 293 A CB -0.729 18.284 19.000 0.022 0.000 0.810 293 A HN 0.704 nan 8.150 nan 0.000 0.448 294 Y N -0.492 119.687 120.300 -0.202 0.000 2.220 294 Y HA -0.134 4.416 4.550 0.000 0.000 0.291 294 Y C 1.832 177.688 175.900 -0.074 0.000 1.129 294 Y CA 1.599 59.606 58.100 -0.155 0.000 1.161 294 Y CB -0.384 37.872 38.460 -0.340 0.000 0.997 294 Y HN 0.247 nan 8.280 nan 0.000 0.522 295 F N 0.688 120.593 119.950 -0.075 0.000 2.095 295 F HA -0.197 4.330 4.527 -0.000 0.000 0.298 295 F C 2.421 178.063 175.800 -0.263 0.000 1.104 295 F CA 1.370 59.141 58.000 -0.382 0.000 1.232 295 F CB -1.123 37.163 39.000 -1.189 0.000 0.987 295 F HN -0.025 nan 8.300 nan 0.000 0.475 296 R N 0.505 121.020 120.500 0.025 0.000 2.119 296 R HA -0.225 4.115 4.340 0.000 0.000 0.246 296 R C 2.154 178.487 176.300 0.056 0.000 1.146 296 R CA 1.816 58.001 56.100 0.142 0.000 0.962 296 R CB -1.051 29.328 30.300 0.131 0.000 0.863 296 R HN 0.443 nan 8.270 nan 0.000 0.442 297 E N -1.019 119.179 120.200 -0.003 0.000 2.076 297 E HA -0.080 4.270 4.350 0.000 0.000 0.190 297 E C 0.460 176.908 176.600 -0.252 0.000 0.979 297 E CA 0.759 57.097 56.400 -0.103 0.000 0.807 297 E CB 0.125 29.786 29.700 -0.066 0.000 0.761 297 E HN 0.208 nan 8.360 nan 0.000 0.454 298 Y N -0.911 119.208 120.300 -0.301 0.000 3.252 298 Y HA 0.636 5.186 4.550 0.000 0.000 0.369 298 Y C 1.029 176.857 175.900 -0.120 0.000 1.223 298 Y CA -0.080 57.859 58.100 -0.267 0.000 1.036 298 Y CB -0.225 37.942 38.460 -0.489 0.000 1.152 298 Y HN 0.002 nan 8.280 nan 0.000 0.885 299 G N 0.000 108.892 108.800 0.153 0.000 5.446 299 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 299 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 299 G CA 0.000 45.205 45.100 0.175 0.000 0.502 299 G HN 0.000 nan 8.290 nan 0.000 0.925